diff --git a/src/.gitignore b/src/.gitignore index 26a19bf85..853b0c5a1 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1,821 +1,912 @@ Makefile.package* lammps-icms-win.exe lammps-icms-win.zip lammps-icms-mpich-win.exe lammps-icms-mpich-win.zip lmp_* colvarproxy_lammps.cpp colvarproxy_lammps.h fix_colvars.cpp fix_colvars.h dump_molfile.cpp dump_molfile.h molfile_interface.cpp molfile_interface.h molfile_plugin.h vmdplugin.h angle_cg_cmm.cpp angle_cg_cmm.h angle_charmm.cpp angle_charmm.h angle_charmm_omp.cpp angle_charmm_omp.h angle_class2.cpp angle_class2.h angle_class2_omp.cpp angle_class2_omp.h angle_cosine.cpp angle_cosine.h angle_cosine_omp.cpp angle_cosine_omp.h angle_cosine_delta.cpp angle_cosine_delta.h angle_cosine_delta_omp.cpp angle_cosine_delta_omp.h angle_cosine_periodic.cpp angle_cosine_periodic.h angle_cosine_periodic_omp.cpp angle_cosine_periodic_omp.h angle_cosine_shift.cpp angle_cosine_shift.h angle_cosine_shift_omp.cpp angle_cosine_shift_omp.h angle_cosine_shift_exp.cpp angle_cosine_shift_exp.h angle_cosine_shift_exp_omp.cpp angle_cosine_shift_exp_omp.h angle_cosine_squared.cpp angle_cosine_squared.h angle_cosine_squared_omp.cpp angle_cosine_squared_omp.h angle_dipole.cpp angle_dipole.h angle_dipole_omp.cpp angle_dipole_omp.h +angle_fourier.cpp +angle_fourier.h +angle_fourier_omp.cpp +angle_fourier_omp.h +angle_fourier_simple.cpp +angle_fourier_simple.h +angle_fourier_simple_omp.cpp +angle_fourier_simple_omp.h angle_harmonic.cpp angle_harmonic.h angle_harmonic_omp.cpp angle_harmonic_omp.h angle_hybrid.cpp angle_hybrid.h +angle_quartic.cpp +angle_quartic.h +angle_quartic_omp.cpp +angle_quartic_omp.h angle_sdk.cpp angle_sdk.h angle_sdk_omp.cpp angle_sdk_omp.h angle_table.cpp angle_table.h angle_table_omp.cpp angle_table_omp.h atom_vec_angle.cpp atom_vec_angle.h atom_vec_bond.cpp atom_vec_bond.h atom_vec_colloid.cpp atom_vec_colloid.h atom_vec_dipole.cpp atom_vec_dipole.h atom_vec_electron.cpp atom_vec_electron.h atom_vec_ellipsoid.cpp atom_vec_ellipsoid.h atom_vec_full.cpp atom_vec_full.h atom_vec_granular.cpp atom_vec_granular.h atom_vec_molecular.cpp atom_vec_molecular.h atom_vec_peri.cpp atom_vec_peri.h bond_class2.cpp bond_class2.h bond_class2_omp.cpp bond_class2_omp.h bond_fene.cpp bond_fene.h bond_fene_omp.cpp bond_fene_omp.h bond_fene_expand.cpp bond_fene_expand.h bond_fene_expand_omp.cpp bond_fene_expand_omp.h bond_harmonic.cpp bond_harmonic.h bond_harmonic_omp.cpp bond_harmonic_omp.h bond_harmonic_shift.cpp bond_harmonic_shift.h bond_harmonic_shift_omp.cpp bond_harmonic_shift_omp.h bond_harmonic_shift_cut.cpp bond_harmonic_shift_cut.h bond_harmonic_shift_cut_omp.cpp bond_harmonic_shift_cut_omp.h bond_morse.cpp bond_morse.h bond_morse_omp.cpp bond_morse_omp.h bond_nonlinear.cpp bond_nonlinear.h bond_nonlinear_omp.cpp bond_nonlinear_omp.h bond_quartic.cpp bond_quartic.h bond_quartic_omp.cpp bond_quartic_omp.h bond_table.cpp bond_table.h bond_table_omp.cpp bond_table_omp.h cg_cmm_parms.cpp cg_cmm_parms.h +commgrid.cpp +commgrid.h compute_ackland_atom.cpp compute_ackland_atom.h +compute_cna_atom2.cpp +compute_cna_atom2.h compute_damage_atom.cpp compute_damage_atom.h compute_erotate_asphere.cpp compute_erotate_asphere.h compute_event_displace.cpp compute_event_displace.h compute_ke_atom_eff.cpp compute_ke_atom_eff.h compute_ke_eff.cpp compute_ke_eff.h compute_temp_asphere.cpp compute_temp_asphere.h compute_temp_deform_eff.cpp compute_temp_deform_eff.h compute_temp_eff.cpp compute_temp_eff.h compute_temp_region_eff.cpp compute_temp_region_eff.h compute_temp_rotate.cpp compute_temp_rotate.h dihedral_omp.cpp dihedral_omp.h dihedral_charmm.cpp dihedral_charmm.h dihedral_charmm_omp.cpp dihedral_charmm_omp.h dihedral_class2.cpp dihedral_class2.h dihedral_class2_omp.cpp dihedral_class2_omp.h dihedral_cosine_shift_exp.cpp dihedral_cosine_shift_exp.h dihedral_cosine_shift_exp_omp.cpp dihedral_cosine_shift_exp_omp.h +dihedral_fourier.cpp +dihedral_fourier.h +dihedral_fourier_omp.cpp +dihedral_fourier_omp.h dihedral_harmonic.cpp dihedral_harmonic.h dihedral_harmonic_omp.cpp dihedral_harmonic_omp.h dihedral_helix.cpp dihedral_helix.h dihedral_helix_omp.cpp dihedral_helix_omp.h dihedral_hybrid.cpp dihedral_hybrid.h dihedral_multi_harmonic.cpp dihedral_multi_harmonic.h dihedral_multi_harmonic_omp.cpp dihedral_multi_harmonic_omp.h +dihedral_nharmonic.cpp +dihedral_nharmonic.h +dihedral_nharmonic_omp.cpp +dihedral_nharmonic_omp.h dihedral_opls.cpp dihedral_opls.h dihedral_opls_omp.cpp dihedral_opls_omp.h +dihedral_quadratic.cpp +dihedral_quadratic.h +dihedral_quadratic_omp.cpp +dihedral_quadratic_omp.h dihedral_table.cpp dihedral_table.h dihedral_table_omp.cpp dihedral_table_omp.h dump_xtc.cpp dump_xtc.h ewald.cpp ewald.h ewald_cg.cpp ewald_cg.h +ewald_disp.cpp +ewald_disp.h ewald_omp.cpp ewald_omp.h ewald_n.cpp ewald_n.h fft3d.cpp fft3d.h fft3d_wrap.cpp fft3d_wrap.h fix_addtorque.cpp fix_addtorque.h fix_append_atoms.cpp fix_append_atoms.h fix_atc.cpp fix_atc.h fix_bond_break.cpp fix_bond_break.h fix_bond_create.cpp fix_bond_create.h fix_bond_swap.cpp fix_bond_swap.h fix_event.cpp fix_event.h fix_event_prd.cpp fix_event_prd.h fix_event_tad.cpp fix_event_tad.h fix_freeze.cpp fix_freeze.h fix_gcmc.cpp fix_gcmc.h fix_gpu.cpp fix_gpu.h fix_gravity_omp.cpp fix_gravity_omp.h fix_imd.cpp fix_imd.h fix_langevin_eff.cpp fix_langevin_eff.h fix_msst.cpp fix_msst.h fix_neb.cpp fix_neb.h neigh_derive_omp.cpp neigh_full_omp.cpp neigh_gran_omp.cpp neigh_half_bin_omp.cpp neigh_half_multi_omp.cpp neigh_half_nsq_omp.cpp neigh_respa_omp.cpp neighbor_omp.h fix_nh_asphere.cpp fix_nh_asphere.h fix_nph_asphere.cpp fix_nph_asphere.h fix_npt_asphere.cpp fix_npt_asphere.h fix_nve_asphere.cpp fix_nve_asphere.h fix_nve_asphere_noforce.cpp fix_nve_asphere_noforce.h fix_nvt_asphere.cpp fix_nvt_asphere.h fix_nh_eff.cpp fix_nh_eff.h fix_nph_eff.cpp fix_nph_eff.h fix_nphug.cpp fix_nphug.h fix_npt_eff.cpp fix_npt_eff.h fix_nve_eff.cpp fix_nve_eff.h fix_nve_line.cpp fix_nve_line.h fix_nvt_eff.cpp fix_nvt_eff.h fix_nvt_sllod_eff.cpp fix_nvt_sllod_eff.h fix_nve_sphere_omp.cpp fix_nve_sphere_omp.h fix_nve_tri.cpp fix_nve_tri.h fix_omp.cpp fix_omp.h fix_peri_neigh.cpp fix_peri_neigh.h fix_peri_neigh_omp.cpp fix_peri_neigh_omp.h fix_poems.cpp fix_poems.h fix_pour.cpp fix_pour.h fix_pour_omp.cpp fix_pour_omp.h fix_qeq_comb.cpp fix_qeq_comb.h fix_qeq_comb_omp.cpp fix_qeq_comb_omp.h fix_qeq_reax.cpp fix_qeq_reax.h fix_reax_bonds.cpp fix_reax_bonds.h fix_reax_c.cpp fix_reax_c.h fix_reaxc_bonds.cpp fix_reaxc_bonds.h +fix_rigid.cpp +fix_rigid.h +fix_rigid_nh.cpp +fix_rigid_nh.h +fix_rigid_nph.cpp +fix_rigid_nph.h +fix_rigid_npt.cpp +fix_rigid_npt.h +fix_rigid_nve.cpp +fix_rigid_nve.h +fix_rigid_nvt.cpp +fix_rigid_nvt.h fix_shear_history_omp.cpp fix_shear_history_omp.h fix_smd.cpp fix_smd.h fix_spring_pull.cpp fix_spring_pull.h fix_srd.cpp fix_srd.h fix_temp_rescale_eff.cpp fix_temp_rescale_eff.h fix_wall_colloid.cpp fix_wall_colloid.h fix_wall_gran.cpp fix_wall_gran.h fix_wall_gran_omp.cpp fix_wall_gran_omp.h fix_wall_piston.cpp fix_wall_piston.h fix_wall_srd.cpp fix_wall_srd.h gpu_extra.h improper_class2.cpp improper_class2.h improper_class2_omp.cpp improper_class2_omp.h improper_cossq.cpp improper_cossq.h improper_cossq_omp.cpp improper_cossq_omp.h improper_cvff.cpp improper_cvff.h improper_cvff_omp.cpp improper_cvff_omp.h +improper_fourier.cpp +improper_fourier.h +improper_fourier_omp.cpp +improper_fourier_omp.h improper_harmonic.cpp improper_harmonic.h improper_harmonic_omp.cpp improper_harmonic_omp.h improper_hybrid.cpp improper_hybrid.h improper_ring.cpp improper_ring.h improper_ring_omp.cpp improper_ring_omp.h improper_umbrella.cpp improper_umbrella.h improper_umbrella_omp.cpp improper_umbrella_omp.h kissfft.h lj_sdk_common.h math_complex.h math_vector.h +msm.cpp +msm.h +msm_omp.cpp +msm_omp.h neb.cpp neb.h pair_adp.cpp pair_adp.h pair_adp_omp.cpp pair_adp_omp.h pair_airebo.cpp pair_airebo.h pair_airebo_omp.cpp pair_airebo_omp.h pair_beck_omp.cpp pair_beck_omp.h pair_born_omp.cpp pair_born_omp.h pair_born_coul_long.cpp pair_born_coul_long.h pair_born_coul_long_omp.cpp pair_born_coul_long_omp.h +pair_born_coul_msm.cpp +pair_born_coul_msm.h +pair_born_coul_msm_omp.cpp +pair_born_coul_msm_omp.h pair_born_coul_wolf_omp.cpp pair_born_coul_wolf_omp.h pair_brownian.cpp pair_brownian.h pair_brownian_omp.cpp pair_brownian_omp.h pair_brownian_poly.cpp pair_brownian_poly.h pair_brownian_poly_omp.cpp pair_brownian_poly_omp.h pair_buck_gpu.cpp pair_buck_gpu.h pair_buck_omp.cpp pair_buck_omp.h pair_buck_coul_cut_gpu.cpp pair_buck_coul_cut_gpu.h pair_buck_coul_cut_omp.cpp pair_buck_coul_cut_omp.h pair_buck_coul_long.cpp pair_buck_coul_long.h pair_buck_coul_long_gpu.cpp pair_buck_coul_long_gpu.h pair_buck_coul_long_omp.cpp pair_buck_coul_long_omp.h +pair_buck_coul_msm.cpp +pair_buck_coul_msm.h +pair_buck_coul_msm_omp.cpp +pair_buck_coul_msm_omp.h pair_buck_coul.cpp pair_buck_coul.h pair_buck_coul_omp.cpp pair_buck_coul_omp.h +pair_buck_long_coul_long.cpp +pair_buck_long_coul_long.h +pair_buck_long_coul_long_omp.cpp +pair_buck_long_coul_long_omp.h pair_cdeam.cpp pair_cdeam.h pair_cdeam_omp.cpp pair_cdeam_omp.h pair_cg_cmm.cpp pair_cg_cmm.h pair_cg_cmm_omp.cpp pair_cg_cmm_omp.h pair_cg_cmm_coul_cut.cpp pair_cg_cmm_coul_cut.h pair_cg_cmm_coul_long.cpp pair_cg_cmm_coul_long.h pair_cmm_common.cpp pair_cmm_common.h pair_cg_cmm_gpu.cpp pair_cg_cmm_gpu.h pair_cg_cmm_coul_long_gpu.cpp pair_cg_cmm_coul_long_gpu.h pair_cg_cmm_coul_msm.cpp pair_cg_cmm_coul_msm.h pair_cg_cmm_coul_msm_gpu.cpp pair_cg_cmm_coul_msm_gpu.h pair_comb.cpp pair_comb.h pair_comb_omp.cpp pair_comb_omp.h pair_colloid.cpp pair_colloid.h pair_colloid_omp.cpp pair_colloid_omp.h pair_coul_cut_omp.cpp pair_coul_cut_omp.h pair_coul_debye_omp.cpp pair_coul_debye_omp.h pair_coul_diel.cpp pair_coul_diel.h pair_coul_diel_omp.cpp pair_coul_diel_omp.h pair_coul_long.cpp pair_coul_long.h pair_coul_long_gpu.cpp pair_coul_long_gpu.h pair_coul_long_omp.cpp pair_coul_long_omp.h +pair_coul_msm.cpp +pair_coul_msm.h +pair_coul_msm_omp.cpp +pair_coul_msm_omp.h pair_coul_wolf_omp.cpp pair_coul_wolf_omp.h pair_dipole_cut.cpp pair_dipole_cut.h pair_dipole_cut_omp.cpp pair_dipole_cut_omp.h pair_dipole_sf.cpp pair_dipole_sf.h pair_dipole_sf_omp.cpp pair_dipole_sf_omp.h pair_dpd_omp.cpp pair_dpd_omp.h pair_dpd_tstat_omp.cpp pair_dpd_tstat_omp.h pair_dsmc.cpp pair_dsmc.h pair_eam.cpp pair_eam.h pair_eam_gpu.cpp pair_eam_gpu.h pair_eam_omp.cpp pair_eam_omp.h pair_eam_opt.cpp pair_eam_opt.h pair_eam_alloy.cpp pair_eam_alloy.h pair_eam_alloy_gpu.cpp pair_eam_alloy_gpu.h pair_eam_alloy_omp.cpp pair_eam_alloy_omp.h pair_eam_alloy_opt.cpp pair_eam_alloy_opt.h pair_eam_fs.cpp pair_eam_fs.h pair_eam_fs_gpu.cpp pair_eam_fs_gpu.h pair_eam_fs_omp.cpp pair_eam_fs_omp.h pair_eam_fs_opt.cpp pair_eam_fs_opt.h pair_edip.cpp pair_edip.h pair_edip_omp.cpp pair_edip_omp.h pair_eff_cut.cpp pair_eff_cut.h pair_eff_inline.h pair_eim.cpp pair_eim.h pair_eim_omp.cpp pair_eim_omp.h pair_gauss_omp.cpp pair_gauss_omp.h pair_gauss_cut.cpp pair_gauss_cut.h pair_gauss_cut_omp.cpp pair_gauss_cut_omp.h pair_gayberne.cpp pair_gayberne.h pair_gayberne_gpu.cpp pair_gayberne_gpu.h pair_gayberne_omp.cpp pair_gayberne_omp.h pair_gran_hertz_history.cpp pair_gran_hertz_history.h pair_gran_hertz_history_omp.cpp pair_gran_hertz_history_omp.h pair_gran_hooke.cpp pair_gran_hooke.h pair_gran_hooke_omp.cpp pair_gran_hooke_omp.h pair_gran_hooke_history.cpp pair_gran_hooke_history.h pair_gran_hooke_history_omp.cpp pair_gran_hooke_history_omp.h pair_hbond_dreiding_lj.cpp pair_hbond_dreiding_lj.h pair_hbond_dreiding_lj_omp.cpp pair_hbond_dreiding_lj_omp.h pair_hbond_dreiding_morse.cpp pair_hbond_dreiding_morse.h pair_hbond_dreiding_morse_omp.cpp pair_hbond_dreiding_morse_omp.h pair_lcbop.cpp pair_lcbop.h pair_line_lj.cpp pair_line_lj.h pair_line_lj_omp.cpp pair_line_lj_omp.h pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_omp.cpp pair_lj_charmm_coul_charmm_omp.h pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_charmm_implicit_omp.cpp pair_lj_charmm_coul_charmm_implicit_omp.h pair_lj_charmm_coul_long.cpp pair_lj_charmm_coul_long.h pair_lj_charmm_coul_long_gpu.cpp pair_lj_charmm_coul_long_gpu.h pair_lj_charmm_coul_long_omp.cpp pair_lj_charmm_coul_long_omp.h pair_lj_charmm_coul_long_opt.cpp pair_lj_charmm_coul_long_opt.h +pair_lj_charmm_coul_msm.cpp +pair_lj_charmm_coul_msm.h +pair_lj_charmm_coul_msm_omp.cpp +pair_lj_charmm_coul_msm_omp.h pair_lj_charmm_coul_pppm_omp.cpp pair_lj_charmm_coul_pppm_omp.h pair_lj_class2.cpp pair_lj_class2.h pair_lj_class2_gpu.cpp pair_lj_class2_gpu.h pair_lj_class2_omp.cpp pair_lj_class2_omp.h pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_cut.h pair_lj_class2_coul_cut_omp.cpp pair_lj_class2_coul_cut_omp.h pair_lj_class2_coul_long.cpp pair_lj_class2_coul_long.h pair_lj_class2_coul_long_gpu.cpp pair_lj_class2_coul_long_gpu.h pair_lj_class2_coul_long_omp.cpp pair_lj_class2_coul_long_omp.h pair_lj_class2_coul_pppm_omp.cpp pair_lj_class2_coul_pppm_omp.h pair_lj_coul.cpp pair_lj_coul.h pair_lj_coul_omp.cpp pair_lj_coul_omp.h pair_lj_cubic_omp.cpp pair_lj_cubic_omp.h pair_lj_cut_coul_cut_omp.cpp pair_lj_cut_coul_cut_omp.h pair_lj_cut_coul_debye_omp.cpp pair_lj_cut_coul_debye_omp.h pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long.h pair_lj_cut_coul_long_omp.cpp pair_lj_cut_coul_long_omp.h pair_lj_cut_coul_long_opt.cpp pair_lj_cut_coul_long_opt.h pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_coul_long_tip4p.h pair_lj_cut_coul_long_tip4p_omp.cpp pair_lj_cut_coul_long_tip4p_omp.h pair_lj_cut_coul_long_tip4p_opt.cpp pair_lj_cut_coul_long_tip4p_opt.h +pair_lj_cut_coul_msm.cpp +pair_lj_cut_coul_msm.h +pair_lj_cut_coul_msm_omp.cpp +pair_lj_cut_coul_msm_omp.h pair_lj_cut_coul_pppm_omp.cpp pair_lj_cut_coul_pppm_omp.h pair_lj_cut_coul_pppm_tip4p_omp.cpp pair_lj_cut_coul_pppm_tip4p_omp.h +pair_lj_cut_tip4p_long.cpp +pair_lj_cut_tip4p_long.h +pair_lj_cut_tip4p_long_omp.cpp +pair_lj_cut_tip4p_long_omp.h +pair_lj_cut_tip4p_long_opt.cpp +pair_lj_cut_tip4p_long_opt.h +pair_lj_long_coul_long.cpp +pair_lj_long_coul_long.h +pair_lj_long_coul_long_omp.cpp +pair_lj_long_coul_long_omp.h pair_lj_cut_gpu.cpp pair_lj_cut_gpu.h pair_lj_cut_omp.cpp pair_lj_cut_omp.h pair_lj_cut_opt.cpp pair_lj_cut_opt.h pair_lj_cut_tgpu.cpp pair_lj_cut_tgpu.h pair_lj_expand_gpu.cpp pair_lj_expand_gpu.h pair_lj_expand_omp.cpp pair_lj_expand_omp.h pair_lj_gromacs_omp.cpp pair_lj_gromacs_omp.h pair_lj_gromacs_coul_gromacs_omp.cpp pair_lj_gromacs_coul_gromacs_omp.h pair_lj_smooth_omp.cpp pair_lj_smooth_omp.h pair_lj_smooth_linear_omp.cpp pair_lj_smooth_linear_omp.h pair_lj_cut_coul_cut_gpu.cpp pair_lj_cut_coul_cut_gpu.h pair_lj_cut_coul_long_gpu.cpp pair_lj_cut_coul_long_gpu.h pair_lj_sdk.cpp pair_lj_sdk.h pair_lj_sdk_gpu.cpp pair_lj_sdk_gpu.h pair_lj_sdk_omp.cpp pair_lj_sdk_omp.h pair_lj_sdk_coul_long.cpp pair_lj_sdk_coul_long.h pair_lj_sdk_coul_long_gpu.cpp pair_lj_sdk_coul_long_gpu.h pair_lj_sdk_coul_long_omp.cpp pair_lj_sdk_coul_long_omp.h pair_lj_sf.cpp pair_lj_sf.h pair_lj_sf_omp.cpp pair_lj_sf_omp.h pair_lj96_cut_omp.cpp pair_lj96_cut_omp.h pair_lj96_cut_gpu.cpp pair_lj96_cut_gpu.h pair_lubricateU.cpp pair_lubricateU.h pair_lubricateU_poly.cpp pair_lubricateU_poly.h pair_lubricate_poly.cpp pair_lubricate_poly.h pair_lubricate_poly_omp.cpp pair_lubricate_poly_omp.h pair_lubricate.cpp pair_lubricate.h pair_lubricate_omp.cpp pair_lubricate_omp.h pair_meam.cpp pair_meam.h pair_meam_spline.cpp pair_meam_spline.h pair_meam_spline_omp.cpp pair_meam_spline_omp.h pair_morse_gpu.cpp pair_morse_gpu.h pair_morse_omp.cpp pair_morse_omp.h pair_morse_opt.cpp pair_morse_opt.h pair_omp.cpp pair_omp.h pair_omp_gpu.cpp pair_omp_gpu.h pair_peri_lps.cpp pair_peri_lps.h pair_peri_lps_omp.cpp pair_peri_lps_omp.h pair_peri_pmb.cpp pair_peri_pmb.h pair_peri_pmb_omp.cpp pair_peri_pmb_omp.h pair_reax.cpp pair_reax.h pair_reax_fortran.h pair_reax_c.cpp pair_reax_c.h pair_rebo.cpp pair_rebo.h pair_rebo_omp.cpp pair_rebo_omp.h pair_resquared.cpp pair_resquared.h pair_resquared_gpu.cpp pair_resquared_gpu.h pair_resquared_omp.cpp pair_resquared_omp.h pair_soft_omp.cpp pair_soft_omp.h pair_sw.cpp pair_sw.h pair_sw_omp.cpp pair_sw_omp.h pair_table_gpu.cpp pair_table_gpu.h pair_table_omp.cpp pair_table_omp.h pair_tersoff.cpp pair_tersoff.h pair_tersoff_omp.cpp pair_tersoff_omp.h pair_tersoff_table.cpp pair_tersoff_table.h pair_tersoff_table_omp.cpp pair_tersoff_table_omp.h pair_tersoff_zbl.cpp pair_tersoff_zbl.h pair_tersoff_zbl_omp.cpp pair_tersoff_zbl_omp.h pair_tri_lj.cpp pair_tri_lj.h pair_tri_lj_omp.cpp pair_tri_lj_omp.h pair_yukawa_gpu.cpp pair_yukawa_gpu.h pair_yukawa_omp.cpp pair_yukawa_omp.h pair_yukawa_colloid.cpp pair_yukawa_colloid.h pair_yukawa_colloid_omp.cpp pair_yukawa_colloid_omp.h pppm.cpp pppm.h pppm_cg.cpp pppm_cg.h pppm_cg_omp.cpp pppm_cg_omp.h +pppm_disp.cpp +pppm_disp.h +pppm_disp_tip4p.cpp +pppm_disp_tip4p.h pppm_gpu.cpp pppm_gpu.h +pppm_old.cpp +pppm_old.h pppm_omp.cpp pppm_omp.h pppm_proxy.cpp pppm_proxy.h pppm_tip4p.cpp pppm_tip4p.h pppm_tip4p_omp.cpp pppm_tip4p_omp.h pppm_tip4p_proxy.cpp pppm_tip4p_proxy.h prd.cpp prd.h reader_molfile.cpp reader_molfile.h reaxc_allocate.cpp reaxc_allocate.h reaxc_basic_comm.cpp reaxc_basic_comm.h reaxc_bond_orders.cpp reaxc_bond_orders.h reaxc_bonds.cpp reaxc_bonds.h reaxc_control.cpp reaxc_control.h reaxc_defs.h reaxc_ffield.cpp reaxc_ffield.h reaxc_forces.cpp reaxc_forces.h reaxc_hydrogen_bonds.cpp reaxc_hydrogen_bonds.h reaxc_init_md.cpp reaxc_init_md.h reaxc_io_tools.cpp reaxc_io_tools.h reaxc_list.cpp reaxc_list.h reaxc_lookup.cpp reaxc_lookup.h reaxc_multi_body.cpp reaxc_multi_body.h reaxc_nonbonded.cpp reaxc_nonbonded.h reaxc_reset_tools.cpp reaxc_reset_tools.h reaxc_system_props.cpp reaxc_system_props.h reaxc_tool_box.cpp reaxc_tool_box.h reaxc_torsion_angles.cpp reaxc_torsion_angles.h reaxc_traj.cpp reaxc_traj.h reaxc_types.h reaxc_valence_angles.cpp reaxc_valence_angles.h reaxc_vector.cpp reaxc_vector.h remap.cpp remap.h remap_wrap.cpp remap_wrap.h style_angle.h style_atom.h +style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_lb.h style_minimize.h style_pair.h style_reader.h style_region.h tad.cpp tad.h temper.cpp temper.h thr_data.cpp thr_data.h thr_omp.cpp thr_omp.h verlet_split.cpp verlet_split.h xdr_compat.cpp xdr_compat.h