diff --git a/doc/Eqs/pair_gauss.jpg b/doc/Eqs/pair_gauss.jpg index ba3c08670..30991bd56 100644 Binary files a/doc/Eqs/pair_gauss.jpg and b/doc/Eqs/pair_gauss.jpg differ diff --git a/doc/Eqs/pair_gauss.tex b/doc/Eqs/pair_gauss.tex index 1821ae31d..9fb618f2c 100644 --- a/doc/Eqs/pair_gauss.tex +++ b/doc/Eqs/pair_gauss.tex @@ -1,9 +1,17 @@ \documentclass[12pt]{article} \begin{document} -$$ - E = A \exp(-B r^2) \qquad r < r_c -$$ +\begin{eqnarray*} + E & = & \frac{H}{\sigma_h\sqrt{2\pi}} \exp\left[-\frac{(r-r_{mh})^2}{2\sigma_h^2}\right] \qquad r < r_c \\ +\end{eqnarray*} +To represent the simpler form of a Gauss potential: +\begin{eqnarray*} + E & = & A \exp(-B r^2) \qquad r < r_c \\ + & &\mbox{use:} \\ + \sigma_h & = & \sqrt{2 B} \\ + H & = & \frac{A}{2\sqrt{B\pi}}\\ + r_{mh} & = & 0 +\end{eqnarray*} \end{document} diff --git a/src/Makefile.lib b/src/Makefile.lib index 6d6cfec7e..a1cadfb29 100644 --- a/src/Makefile.lib +++ b/src/Makefile.lib @@ -1,35 +1,35 @@ # LAMMPS library multiple-machine Makefile SHELL = /bin/sh # Definitions ROOT = lmp EXE = lib$(ROOT)_$@.a -SRC = angle.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_colloid.cpp atom_vec_dipole.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_granular.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp atom_vec_peri.cpp bond.cpp bond_class2.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute_damage_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_asphere.cpp compute_erotate_sphere.cpp compute_event_displace.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke.cpp compute_ke_atom.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_asphere.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_class2.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xtc.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_event.cpp fix_external.cpp fix_freeze.cpp fix_gravity.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_msst.cpp fix_nh.cpp fix_nh_asphere.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_asphere.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_asphere.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_asphere.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_asphere.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_peri_neigh.cpp fix_planeforce.cpp fix_pour.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_read_restart.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall.cpp fix_wall_colloid.cpp fix_wall_gran.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper.cpp improper_class2.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp memory.cpp min.cpp min_cg.cpp min_hftn.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_colloid.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dipole_cut.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_dsmc.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_alloy_opt.cpp pair_eam_fs.cpp pair_eam_fs_opt.cpp pair_eam_opt.cpp pair_eim.cpp pair_gayberne.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_charmm_coul_long_opt.cpp pair_lj_class2.cpp pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_opt.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_lubricate.cpp pair_morse.cpp pair_morse_opt.cpp pair_peri_lps.cpp pair_peri_pmb.cpp pair_resquared.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pair_yukawa_colloid.cpp pppm.cpp pppm_tip4p.cpp prd.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp xdr_compat.cpp +SRC = angle_cg_cmm.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_colloid.cpp atom_vec.cpp atom_vec_dipole.cpp atom_vec_electron.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_granular.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp atom_vec_peri.cpp bond_class2.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp cg_cmm_parms.cpp change_box.cpp comm.cpp compute_ackland_atom.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute.cpp compute_damage_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_asphere.cpp compute_erotate_sphere.cpp compute_event_displace.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke_atom.cpp compute_ke_atom_eff.cpp compute_ke.cpp compute_ke_eff.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe_atom.cpp compute_pe.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp_asphere.cpp compute_temp_com.cpp compute_temp.cpp compute_temp_deform.cpp compute_temp_deform_eff.cpp compute_temp_eff.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_region_eff.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral_charmm.cpp dihedral_class2.cpp dihedral_class2_omp.cpp dihedral.cpp dihedral_harmonic.cpp dihedral_harmonic_omp.cpp dihedral_helix.cpp dihedral_helix_omp.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_multi_harmonic_omp.cpp dihedral_omp.cpp dihedral_opls.cpp dihedral_opls_omp.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump_atom.cpp dump_cfg.cpp dump.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xtc.cpp dump_xyz.cpp error.cpp ewald_cg.cpp ewald.cpp ewald_n.cpp ewald_omp.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_aveforce.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_event.cpp fix_external.cpp fix_freeze.cpp fix_gravity.cpp fix_heat.cpp fix_imd.cpp fix_indent.cpp fix_langevin.cpp fix_langevin_eff.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_msst.cpp fix_neb.cpp fix_nh_asphere.cpp fix_nh.cpp fix_nh_eff.cpp fix_nh_sphere.cpp fix_nph_asphere.cpp fix_nph.cpp fix_nph_eff.cpp fix_nph_sphere.cpp fix_npt_asphere.cpp fix_npt.cpp fix_npt_eff.cpp fix_npt_sphere.cpp fix_nve_asphere.cpp fix_nve.cpp fix_nve_eff.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt_asphere.cpp fix_nvt.cpp fix_nvt_eff.cpp fix_nvt_sllod.cpp fix_nvt_sllod_eff.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_peri_neigh.cpp fix_planeforce.cpp fix_pour.cpp fix_pour_omp.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_read_restart.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_shear_history_omp.cpp fix_smd.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_temp_rescale_eff.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall_colloid.cpp fix_wall.cpp fix_wall_gran.cpp fix_wall_gran_omp.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper_class2.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp memory.cpp min_cg.cpp min.cpp min_fire.cpp min_hftn.cpp minimize.cpp min_linesearch.cpp min_quickmin.cpp min_sd.cpp modify.cpp neb.cpp neigh_bond.cpp neighbor.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp output.cpp pair_airebo.cpp pair_airebo_omp.cpp pair_algebraic_omp.cpp pair_born_coul_long.cpp pair_born_coul_long_omp.cpp pair_buck_coul.cpp pair_buck_coul_cut.cpp pair_buck_coul_cut_omp.cpp pair_buck_coul_long.cpp pair_buck_coul_long_omp.cpp pair_buck.cpp pair_buck_omp.cpp pair_cdeam.cpp pair_cg_cmm_coul_cut.cpp pair_cg_cmm_coul_long.cpp pair_cg_cmm.cpp pair_cg_cmm_omp.cpp pair_cmm_common.cpp pair_colloid.cpp pair_colloid_omp.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_cut_omp.cpp pair_coul_debye.cpp pair_coul_debye_omp.cpp pair_coul_diel.cpp pair_coul_diel_omp.cpp pair_coul_long.cpp pair_coul_long_omp.cpp pair.cpp pair_dipole_cut.cpp pair_dipole_cut_omp.cpp pair_dpd.cpp pair_dpd_omp.cpp pair_dpd_tstat.cpp pair_dpd_tstat_omp.cpp pair_dsmc.cpp pair_eam_alloy.cpp pair_eam_alloy_omp.cpp pair_eam_alloy_opt.cpp pair_eam.cpp pair_eam_fs.cpp pair_eam_fs_omp.cpp pair_eam_fs_opt.cpp pair_eam_omp.cpp pair_eam_opt.cpp pair_eff_cut.cpp pair_eim.cpp pair_gauss_cut.cpp pair_gauss_cut_omp.cpp pair_gayberne.cpp pair_gayberne_omp.cpp pair_gran_hertz_history.cpp pair_gran_hertz_history_omp.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_gran_hooke_history_omp.cpp pair_gran_hooke_omp.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj96_cut_omp.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_charmm_implicit_omp.cpp pair_lj_charmm_coul_charmm_omp.cpp pair_lj_charmm_coul_long.cpp pair_lj_charmm_coul_long_omp.cpp pair_lj_charmm_coul_long_opt.cpp pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_cut_omp.cpp pair_lj_class2_coul_long.cpp pair_lj_class2_coul_long_omp.cpp pair_lj_class2.cpp pair_lj_class2_omp.cpp pair_lj_coul.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_cut_omp.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_debye_omp.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_omp.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_coul_long_tip4p_omp.cpp pair_lj_cut.cpp pair_lj_cut_omp.cpp pair_lj_cut_opt.cpp pair_lj_expand.cpp pair_lj_expand_omp.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_gromacs_coul_gromacs_omp.cpp pair_lj_gromacs.cpp pair_lj_gromacs_omp.cpp pair_lj_smooth.cpp pair_lj_smooth_omp.cpp pair_lubricate.cpp pair_lubricate_omp.cpp pair_morse.cpp pair_morse_omp.cpp pair_morse_opt.cpp pair_omp.cpp pair_peri_lps.cpp pair_peri_pmb.cpp pair_resquared.cpp pair_resquared_omp.cpp pair_soft.cpp pair_soft_omp.cpp pair_sw.cpp pair_sw_omp.cpp pair_table.cpp pair_table_omp.cpp pair_tersoff.cpp pair_tersoff_omp.cpp pair_tersoff_zbl.cpp pair_tersoff_zbl_omp.cpp pair_yukawa_colloid.cpp pair_yukawa_colloid_omp.cpp pair_yukawa.cpp pair_yukawa_omp.cpp pppm_cg.cpp pppm.cpp pppm_tip4p.cpp prd.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region_block.cpp region_cone.cpp region.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp xdr_compat.cpp -INC = angle.h angle_charmm.h angle_class2.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_colloid.h atom_vec_dipole.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_granular.h atom_vec_hybrid.h atom_vec_molecular.h atom_vec_peri.h bond.h bond_class2.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_damage_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_asphere.h compute_erotate_sphere.h compute_event_displace.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_ke.h compute_ke_atom.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_asphere.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_class2.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_local.h dump_xtc.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_event.h fix_external.h fix_freeze.h fix_gravity.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_msst.h fix_nh.h fix_nh_asphere.h fix_nh_sphere.h fix_nph.h fix_nph_asphere.h fix_nph_sphere.h fix_npt.h fix_npt_asphere.h fix_npt_sphere.h fix_nve.h fix_nve_asphere.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_asphere.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_peri_neigh.h fix_planeforce.h fix_pour.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_read_restart.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall.h fix_wall_colloid.h fix_wall_gran.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper.h improper_class2.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h irregular.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_hftn.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_colloid.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dipole_cut.h pair_dpd.h pair_dpd_tstat.h pair_dsmc.h pair_eam.h pair_eam_alloy.h pair_eam_alloy_opt.h pair_eam_fs.h pair_eam_fs_opt.h pair_eam_opt.h pair_eim.h pair_gayberne.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_charmm_coul_long_opt.h pair_lj_class2.h pair_lj_class2_coul_cut.h pair_lj_class2_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_cut_opt.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_lubricate.h pair_morse.h pair_morse_opt.h pair_peri_lps.h pair_peri_pmb.h pair_resquared.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pair_yukawa_colloid.h pointers.h pppm.h pppm_tip4p.h prd.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.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_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h xdr_compat.h +INC = angle_cg_cmm.h angle_charmm.h angle_class2.h angle_cosine_delta.h angle_cosine.h angle_cosine_squared.h angle.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_colloid.h atom_vec_dipole.h atom_vec_electron.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_granular.h atom_vec.h atom_vec_hybrid.h atom_vec_molecular.h atom_vec_peri.h bond_class2.h bond_fene_expand.h bond_fene.h bond.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h cg_cmm_parms.h change_box.h comm.h compute_ackland_atom.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_damage_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_asphere.h compute_erotate_sphere.h compute_event_displace.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute.h compute_heat_flux.h compute_improper_local.h compute_ke_atom_eff.h compute_ke_atom.h compute_ke_eff.h compute_ke.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe_atom.h compute_pe.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp_asphere.h compute_temp_com.h compute_temp_deform_eff.h compute_temp_deform.h compute_temp_eff.h compute_temp.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region_eff.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral_charmm.h dihedral_class2.h dihedral_class2_omp.h dihedral.h dihedral_harmonic.h dihedral_harmonic_omp.h dihedral_helix.h dihedral_helix_omp.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_multi_harmonic_omp.h dihedral_omp.h dihedral_opls.h dihedral_opls_omp.h displace_atoms.h displace_box.h domain.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump.h dump_local.h dump_xtc.h dump_xyz.h error.h ewald_cg.h ewald.h ewald_n.h ewald_omp.h fft3d.h fft3d_wrap.h finish.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_aveforce.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_event.h fix_external.h fix_freeze.h fix_gravity.h fix.h fix_heat.h fix_imd.h fix_indent.h fix_langevin_eff.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_msst.h fix_neb.h fix_nh_asphere.h fix_nh_eff.h fix_nh.h fix_nh_sphere.h fix_nph_asphere.h fix_nph_eff.h fix_nph.h fix_nph_sphere.h fix_npt_asphere.h fix_npt_eff.h fix_npt.h fix_npt_sphere.h fix_nve_asphere.h fix_nve_eff.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt_asphere.h fix_nvt_eff.h fix_nvt.h fix_nvt_sllod_eff.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_peri_neigh.h fix_planeforce.h fix_pour.h fix_pour_omp.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_read_restart.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_shear_history_omp.h fix_smd.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale_eff.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall_colloid.h fix_wall_gran.h fix_wall_gran_omp.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper_class2.h improper_cvff.h improper.h improper_harmonic.h improper_hybrid.h input.h integrate.h irregular.h kissfft.h kspace.h lammps.h lattice.h library.h math_complex.h math_extra.h math_vector.h memory.h min_cg.h min_fire.h min.h min_hftn.h minimize.h min_linesearch.h min_quickmin.h min_sd.h modify.h neb.h neighbor.h neigh_list.h neigh_request.h output.h pack.h pair_airebo.h pair_airebo_omp.h pair_algebraic_omp.h pair_born_coul_long.h pair_born_coul_long_omp.h pair_buck_coul_cut.h pair_buck_coul_cut_omp.h pair_buck_coul.h pair_buck_coul_long.h pair_buck_coul_long_omp.h pair_buck.h pair_buck_omp.h pair_cdeam.h pair_cg_cmm_coul_cut.h pair_cg_cmm_coul_long.h pair_cg_cmm.h pair_cg_cmm_omp.h pair_cmm_common.h pair_colloid.h pair_colloid_omp.h pair_comb.h pair_coul_cut.h pair_coul_cut_omp.h pair_coul_debye.h pair_coul_debye_omp.h pair_coul_diel.h pair_coul_diel_omp.h pair_coul_long.h pair_coul_long_omp.h pair_dipole_cut.h pair_dipole_cut_omp.h pair_dpd.h pair_dpd_omp.h pair_dpd_tstat.h pair_dpd_tstat_omp.h pair_dsmc.h pair_eam_alloy.h pair_eam_alloy_omp.h pair_eam_alloy_opt.h pair_eam_fs.h pair_eam_fs_omp.h pair_eam_fs_opt.h pair_eam.h pair_eam_omp.h pair_eam_opt.h pair_eff_cut.h pair_eff_inline.h pair_eim.h pair_gauss_cut.h pair_gauss_cut_omp.h pair_gayberne.h pair_gayberne_omp.h pair_gran_hertz_history.h pair_gran_hertz_history_omp.h pair_gran_hooke.h pair_gran_hooke_history.h pair_gran_hooke_history_omp.h pair_gran_hooke_omp.h pair.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj96_cut_omp.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_charmm_implicit_omp.h pair_lj_charmm_coul_charmm_omp.h pair_lj_charmm_coul_long.h pair_lj_charmm_coul_long_omp.h pair_lj_charmm_coul_long_opt.h pair_lj_class2_coul_cut.h pair_lj_class2_coul_cut_omp.h pair_lj_class2_coul_long.h pair_lj_class2_coul_long_omp.h pair_lj_class2.h pair_lj_class2_omp.h pair_lj_coul.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_cut_omp.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_debye_omp.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_omp.h pair_lj_cut_coul_long_tip4p.h pair_lj_cut_coul_long_tip4p_omp.h pair_lj_cut.h pair_lj_cut_omp.h pair_lj_cut_opt.h pair_lj_expand.h pair_lj_expand_omp.h pair_lj_gromacs_coul_gromacs.h pair_lj_gromacs_coul_gromacs_omp.h pair_lj_gromacs.h pair_lj_gromacs_omp.h pair_lj_smooth.h pair_lj_smooth_omp.h pair_lubricate.h pair_lubricate_omp.h pair_morse.h pair_morse_omp.h pair_morse_opt.h pair_omp.h pair_peri_lps.h pair_peri_pmb.h pair_resquared.h pair_resquared_omp.h pair_soft.h pair_soft_omp.h pair_sw.h pair_sw_omp.h pair_table.h pair_table_omp.h pair_tersoff.h pair_tersoff_omp.h pair_tersoff_zbl.h pair_tersoff_zbl_omp.h pair_yukawa_colloid.h pair_yukawa_colloid_omp.h pair_yukawa.h pair_yukawa_omp.h pointers.h pppm_cg.h pppm.h pppm_tip4p.h prd.h random_mars.h random_park.h read_data.h read_restart.h region_block.h region_cone.h region_cylinder.h region.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.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_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h xdr_compat.h OBJ = $(SRC:.cpp=.o) # Targets help: @echo 'Type "make target" where target is one of:' @echo '' @files="`ls MAKE/Makefile.*`"; \ for file in $$files; do head -1 $$file; done clean: rm -rf Obj_* .DEFAULT: @test -f MAKE/Makefile.$@ @if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi @cp -p $(SRC) $(INC) Obj_$@ @cp MAKE/Makefile.$@ Obj_$@/Makefile @cp Makefile.package Obj_$@ @cd Obj_$@; \ $(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "EXE = ../$(EXE)" lib @if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi diff --git a/src/Makefile.list b/src/Makefile.list index fe4b0a96c..0a31e7ea3 100644 --- a/src/Makefile.list +++ b/src/Makefile.list @@ -1,35 +1,35 @@ # LAMMPS multiple-machine Makefile with explicit file list SHELL = /bin/sh # Definitions ROOT = lmp EXE = $(ROOT)_$@ -SRC = angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke.cpp compute_ke_atom.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_gravity.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_planeforce.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp main.cpp memory.cpp min.cpp min_cg.cpp min_hftn.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_morse.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp +SRC = angle_cg_cmm.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_colloid.cpp atom_vec.cpp atom_vec_dipole.cpp atom_vec_electron.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_granular.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp atom_vec_peri.cpp bond_class2.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp cg_cmm_parms.cpp change_box.cpp comm.cpp compute_ackland_atom.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute.cpp compute_damage_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_asphere.cpp compute_erotate_sphere.cpp compute_event_displace.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke_atom.cpp compute_ke_atom_eff.cpp compute_ke.cpp compute_ke_eff.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe_atom.cpp compute_pe.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp_asphere.cpp compute_temp_com.cpp compute_temp.cpp compute_temp_deform.cpp compute_temp_deform_eff.cpp compute_temp_eff.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_region_eff.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral_charmm.cpp dihedral_class2.cpp dihedral_class2_omp.cpp dihedral.cpp dihedral_harmonic.cpp dihedral_harmonic_omp.cpp dihedral_helix.cpp dihedral_helix_omp.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_multi_harmonic_omp.cpp dihedral_omp.cpp dihedral_opls.cpp dihedral_opls_omp.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump_atom.cpp dump_cfg.cpp dump.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xtc.cpp dump_xyz.cpp error.cpp ewald_cg.cpp ewald.cpp ewald_n.cpp ewald_omp.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_aveforce.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_event.cpp fix_external.cpp fix_freeze.cpp fix_gravity.cpp fix_heat.cpp fix_imd.cpp fix_indent.cpp fix_langevin.cpp fix_langevin_eff.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_msst.cpp fix_neb.cpp fix_nh_asphere.cpp fix_nh.cpp fix_nh_eff.cpp fix_nh_sphere.cpp fix_nph_asphere.cpp fix_nph.cpp fix_nph_eff.cpp fix_nph_sphere.cpp fix_npt_asphere.cpp fix_npt.cpp fix_npt_eff.cpp fix_npt_sphere.cpp fix_nve_asphere.cpp fix_nve.cpp fix_nve_eff.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt_asphere.cpp fix_nvt.cpp fix_nvt_eff.cpp fix_nvt_sllod.cpp fix_nvt_sllod_eff.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_peri_neigh.cpp fix_planeforce.cpp fix_pour.cpp fix_pour_omp.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_read_restart.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_shear_history_omp.cpp fix_smd.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_temp_rescale_eff.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall_colloid.cpp fix_wall.cpp fix_wall_gran.cpp fix_wall_gran_omp.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper_class2.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp main.cpp memory.cpp min_cg.cpp min.cpp min_fire.cpp min_hftn.cpp minimize.cpp min_linesearch.cpp min_quickmin.cpp min_sd.cpp modify.cpp neb.cpp neigh_bond.cpp neighbor.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp output.cpp pair_airebo.cpp pair_airebo_omp.cpp pair_algebraic_omp.cpp pair_born_coul_long.cpp pair_born_coul_long_omp.cpp pair_buck_coul.cpp pair_buck_coul_cut.cpp pair_buck_coul_cut_omp.cpp pair_buck_coul_long.cpp pair_buck_coul_long_omp.cpp pair_buck.cpp pair_buck_omp.cpp pair_cdeam.cpp pair_cg_cmm_coul_cut.cpp pair_cg_cmm_coul_long.cpp pair_cg_cmm.cpp pair_cg_cmm_omp.cpp pair_cmm_common.cpp pair_colloid.cpp pair_colloid_omp.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_cut_omp.cpp pair_coul_debye.cpp pair_coul_debye_omp.cpp pair_coul_diel.cpp pair_coul_diel_omp.cpp pair_coul_long.cpp pair_coul_long_omp.cpp pair.cpp pair_dipole_cut.cpp pair_dipole_cut_omp.cpp pair_dpd.cpp pair_dpd_omp.cpp pair_dpd_tstat.cpp pair_dpd_tstat_omp.cpp pair_dsmc.cpp pair_eam_alloy.cpp pair_eam_alloy_omp.cpp pair_eam_alloy_opt.cpp pair_eam.cpp pair_eam_fs.cpp pair_eam_fs_omp.cpp pair_eam_fs_opt.cpp pair_eam_omp.cpp pair_eam_opt.cpp pair_eff_cut.cpp pair_eim.cpp pair_gauss_cut.cpp pair_gauss_cut_omp.cpp pair_gayberne.cpp pair_gayberne_omp.cpp pair_gran_hertz_history.cpp pair_gran_hertz_history_omp.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_gran_hooke_history_omp.cpp pair_gran_hooke_omp.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj96_cut_omp.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_charmm_implicit_omp.cpp pair_lj_charmm_coul_charmm_omp.cpp pair_lj_charmm_coul_long.cpp pair_lj_charmm_coul_long_omp.cpp pair_lj_charmm_coul_long_opt.cpp pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_cut_omp.cpp pair_lj_class2_coul_long.cpp pair_lj_class2_coul_long_omp.cpp pair_lj_class2.cpp pair_lj_class2_omp.cpp pair_lj_coul.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_cut_omp.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_debye_omp.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_omp.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_coul_long_tip4p_omp.cpp pair_lj_cut.cpp pair_lj_cut_omp.cpp pair_lj_cut_opt.cpp pair_lj_expand.cpp pair_lj_expand_omp.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_gromacs_coul_gromacs_omp.cpp pair_lj_gromacs.cpp pair_lj_gromacs_omp.cpp pair_lj_smooth.cpp pair_lj_smooth_omp.cpp pair_lubricate.cpp pair_lubricate_omp.cpp pair_morse.cpp pair_morse_omp.cpp pair_morse_opt.cpp pair_omp.cpp pair_peri_lps.cpp pair_peri_pmb.cpp pair_resquared.cpp pair_resquared_omp.cpp pair_soft.cpp pair_soft_omp.cpp pair_sw.cpp pair_sw_omp.cpp pair_table.cpp pair_table_omp.cpp pair_tersoff.cpp pair_tersoff_omp.cpp pair_tersoff_zbl.cpp pair_tersoff_zbl_omp.cpp pair_yukawa_colloid.cpp pair_yukawa_colloid_omp.cpp pair_yukawa.cpp pair_yukawa_omp.cpp pppm_cg.cpp pppm.cpp pppm_tip4p.cpp prd.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region_block.cpp region_cone.cpp region.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp xdr_compat.cpp -INC = angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_full.h atom_vec_hybrid.h atom_vec_molecular.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_sphere.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_ke.h compute_ke_atom.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_local.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_gravity.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_planeforce.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_hftn.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_morse.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.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_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h +INC = angle_cg_cmm.h angle_charmm.h angle_class2.h angle_cosine_delta.h angle_cosine.h angle_cosine_squared.h angle.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_colloid.h atom_vec_dipole.h atom_vec_electron.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_granular.h atom_vec.h atom_vec_hybrid.h atom_vec_molecular.h atom_vec_peri.h bond_class2.h bond_fene_expand.h bond_fene.h bond.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h cg_cmm_parms.h change_box.h comm.h compute_ackland_atom.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_damage_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_asphere.h compute_erotate_sphere.h compute_event_displace.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute.h compute_heat_flux.h compute_improper_local.h compute_ke_atom_eff.h compute_ke_atom.h compute_ke_eff.h compute_ke.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe_atom.h compute_pe.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp_asphere.h compute_temp_com.h compute_temp_deform_eff.h compute_temp_deform.h compute_temp_eff.h compute_temp.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region_eff.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral_charmm.h dihedral_class2.h dihedral_class2_omp.h dihedral.h dihedral_harmonic.h dihedral_harmonic_omp.h dihedral_helix.h dihedral_helix_omp.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_multi_harmonic_omp.h dihedral_omp.h dihedral_opls.h dihedral_opls_omp.h displace_atoms.h displace_box.h domain.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump.h dump_local.h dump_xtc.h dump_xyz.h error.h ewald_cg.h ewald.h ewald_n.h ewald_omp.h fft3d.h fft3d_wrap.h finish.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_aveforce.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_event.h fix_external.h fix_freeze.h fix_gravity.h fix.h fix_heat.h fix_imd.h fix_indent.h fix_langevin_eff.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_msst.h fix_neb.h fix_nh_asphere.h fix_nh_eff.h fix_nh.h fix_nh_sphere.h fix_nph_asphere.h fix_nph_eff.h fix_nph.h fix_nph_sphere.h fix_npt_asphere.h fix_npt_eff.h fix_npt.h fix_npt_sphere.h fix_nve_asphere.h fix_nve_eff.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt_asphere.h fix_nvt_eff.h fix_nvt.h fix_nvt_sllod_eff.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_peri_neigh.h fix_planeforce.h fix_pour.h fix_pour_omp.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_read_restart.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_shear_history_omp.h fix_smd.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale_eff.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall_colloid.h fix_wall_gran.h fix_wall_gran_omp.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper_class2.h improper_cvff.h improper.h improper_harmonic.h improper_hybrid.h input.h integrate.h irregular.h kissfft.h kspace.h lammps.h lattice.h library.h math_complex.h math_extra.h math_vector.h memory.h min_cg.h min_fire.h min.h min_hftn.h minimize.h min_linesearch.h min_quickmin.h min_sd.h modify.h neb.h neighbor.h neigh_list.h neigh_request.h output.h pack.h pair_airebo.h pair_airebo_omp.h pair_algebraic_omp.h pair_born_coul_long.h pair_born_coul_long_omp.h pair_buck_coul_cut.h pair_buck_coul_cut_omp.h pair_buck_coul.h pair_buck_coul_long.h pair_buck_coul_long_omp.h pair_buck.h pair_buck_omp.h pair_cdeam.h pair_cg_cmm_coul_cut.h pair_cg_cmm_coul_long.h pair_cg_cmm.h pair_cg_cmm_omp.h pair_cmm_common.h pair_colloid.h pair_colloid_omp.h pair_comb.h pair_coul_cut.h pair_coul_cut_omp.h pair_coul_debye.h pair_coul_debye_omp.h pair_coul_diel.h pair_coul_diel_omp.h pair_coul_long.h pair_coul_long_omp.h pair_dipole_cut.h pair_dipole_cut_omp.h pair_dpd.h pair_dpd_omp.h pair_dpd_tstat.h pair_dpd_tstat_omp.h pair_dsmc.h pair_eam_alloy.h pair_eam_alloy_omp.h pair_eam_alloy_opt.h pair_eam_fs.h pair_eam_fs_omp.h pair_eam_fs_opt.h pair_eam.h pair_eam_omp.h pair_eam_opt.h pair_eff_cut.h pair_eff_inline.h pair_eim.h pair_gauss_cut.h pair_gauss_cut_omp.h pair_gayberne.h pair_gayberne_omp.h pair_gran_hertz_history.h pair_gran_hertz_history_omp.h pair_gran_hooke.h pair_gran_hooke_history.h pair_gran_hooke_history_omp.h pair_gran_hooke_omp.h pair.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj96_cut_omp.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_charmm_implicit_omp.h pair_lj_charmm_coul_charmm_omp.h pair_lj_charmm_coul_long.h pair_lj_charmm_coul_long_omp.h pair_lj_charmm_coul_long_opt.h pair_lj_class2_coul_cut.h pair_lj_class2_coul_cut_omp.h pair_lj_class2_coul_long.h pair_lj_class2_coul_long_omp.h pair_lj_class2.h pair_lj_class2_omp.h pair_lj_coul.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_cut_omp.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_debye_omp.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_omp.h pair_lj_cut_coul_long_tip4p.h pair_lj_cut_coul_long_tip4p_omp.h pair_lj_cut.h pair_lj_cut_omp.h pair_lj_cut_opt.h pair_lj_expand.h pair_lj_expand_omp.h pair_lj_gromacs_coul_gromacs.h pair_lj_gromacs_coul_gromacs_omp.h pair_lj_gromacs.h pair_lj_gromacs_omp.h pair_lj_smooth.h pair_lj_smooth_omp.h pair_lubricate.h pair_lubricate_omp.h pair_morse.h pair_morse_omp.h pair_morse_opt.h pair_omp.h pair_peri_lps.h pair_peri_pmb.h pair_resquared.h pair_resquared_omp.h pair_soft.h pair_soft_omp.h pair_sw.h pair_sw_omp.h pair_table.h pair_table_omp.h pair_tersoff.h pair_tersoff_omp.h pair_tersoff_zbl.h pair_tersoff_zbl_omp.h pair_yukawa_colloid.h pair_yukawa_colloid_omp.h pair_yukawa.h pair_yukawa_omp.h pointers.h pppm_cg.h pppm.h pppm_tip4p.h prd.h random_mars.h random_park.h read_data.h read_restart.h region_block.h region_cone.h region_cylinder.h region.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.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_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h xdr_compat.h OBJ = $(SRC:.cpp=.o) # Targets help: @echo 'Type "make target" where target is one of:' @echo '' @files="`ls MAKE/Makefile.*`"; \ for file in $$files; do head -1 $$file; done clean: rm -rf Obj_* .DEFAULT: @test -f MAKE/Makefile.$@ @if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi @cp -p $(SRC) $(INC) Obj_$@ @cp MAKE/Makefile.$@ Obj_$@/Makefile @cp Makefile.package Obj_$@ @cd Obj_$@; \ $(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "EXE = ../$(EXE)" ../$(EXE) @if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c index 35ccc813b..ce6421ed2 100644 --- a/src/STUBS/mpi.c +++ b/src/STUBS/mpi.c @@ -1,377 +1,395 @@ /* ----------------------------------------------------------------------- LAMMPS 2003 (July 31) - Molecular Dynamics Simulator Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------ */ /* Single-processor "stub" versions of MPI routines */ #include "stdlib.h" #include "string.h" #include "stdio.h" #include <sys/time.h> #include "mpi.h" /* lo-level data structure */ struct _mpi_double_int { double value; int proc; }; typedef struct _mpi_double_int double_int; /* ---------------------------------------------------------------------- */ /* MPI Functions */ /* ---------------------------------------------------------------------- */ int MPI_Init(int *argc, char ***argv) {return 0;} /* ---------------------------------------------------------------------- */ int MPI_Comm_rank(MPI_Comm comm, int *me) { *me = 0; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Comm_size(MPI_Comm comm, int *nprocs) { *nprocs = 1; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Abort(MPI_Comm comm, int errorcode) { exit(1); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Finalize() {return 0;} /* ---------------------------------------------------------------------- */ double MPI_Wtime() { double time; struct timeval tv; gettimeofday(&tv,NULL); time = 1.0 * tv.tv_sec + 1.0e-6 * tv.tv_usec; return time; } /* ---------------------------------------------------------------------- */ int MPI_Send(void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm) { printf("MPI Stub WARNING: Should not send message to self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Rsend(void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm) { printf("MPI Stub WARNING: Should not rsend message to self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, MPI_Status *status) { printf("MPI Stub WARNING: Should not recv message from self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, MPI_Request *request) { printf("MPI Stub WARNING: Should not recv message from self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Wait(MPI_Request *request, MPI_Status *status) { printf("MPI Stub WARNING: Should not wait on message from self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status) { printf("MPI Stub WARNING: Should not wait on message from self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status) { printf("MPI Stub WARNING: Should not wait on message from self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Sendrecv(void *sbuf, int scount, MPI_Datatype sdatatype, int dest, int stag, void *rbuf, int rcount, MPI_Datatype rdatatype, int source, int rtag, MPI_Comm comm, MPI_Status *status) { printf("MPI Stub WARNING: Should not send message to self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Get_count(MPI_Status *status, MPI_Datatype datatype, int *count) { printf("MPI Stub WARNING: Should not get count of message to self\n"); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Comm_split(MPI_Comm comm, int color, int key, MPI_Comm *comm_out) { *comm_out = comm; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Comm_dup(MPI_Comm comm, MPI_Comm *comm_out) { *comm_out = comm; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Comm_free(MPI_Comm *comm) {return 0;} /* ---------------------------------------------------------------------- */ int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, int reorder, MPI_Comm *comm_cart) { *comm_cart = comm_old; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, int *coords) { dims[0] = dims[1] = dims[2] = 1; periods[0] = periods[1] = periods[2] = 1; coords[0] = coords[1] = coords[2] = 0; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, int *dest) { *source = *dest = 0; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Cart_rank(MPI_Comm comm, int *coords, int *rank) { *rank = 0; return 0; } /* ---------------------------------------------------------------------- */ int MPI_Barrier(MPI_Comm comm) {return 0;} /* ---------------------------------------------------------------------- */ int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, MPI_Comm comm) {return 0;} /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) { int n; if (datatype == MPI_INT) n = count*sizeof(int); else if (datatype == MPI_FLOAT) n = count*sizeof(float); else if (datatype == MPI_DOUBLE) n = count*sizeof(double); else if (datatype == MPI_CHAR) n = count*sizeof(char); else if (datatype == MPI_BYTE) n = count*sizeof(char); else if (datatype == MPI_DOUBLE_INT) n = count*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, int root, MPI_Comm comm) { int n; if (datatype == MPI_INT) n = count*sizeof(int); else if (datatype == MPI_FLOAT) n = count*sizeof(float); else if (datatype == MPI_DOUBLE) n = count*sizeof(double); else if (datatype == MPI_CHAR) n = count*sizeof(char); else if (datatype == MPI_BYTE) n = count*sizeof(char); else if (datatype == MPI_DOUBLE_INT) n = count*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) { int n; if (datatype == MPI_INT) n = count*sizeof(int); else if (datatype == MPI_FLOAT) n = count*sizeof(float); else if (datatype == MPI_DOUBLE) n = count*sizeof(double); else if (datatype == MPI_CHAR) n = count*sizeof(char); else if (datatype == MPI_BYTE) n = count*sizeof(char); else if (datatype == MPI_DOUBLE_INT) n = count*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, MPI_Comm comm) { int n; if (sendtype == MPI_INT) n = sendcount*sizeof(int); else if (sendtype == MPI_FLOAT) n = sendcount*sizeof(float); else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double); else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char); else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char); else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, int *displs, MPI_Datatype recvtype, MPI_Comm comm) { int n; if (sendtype == MPI_INT) n = sendcount*sizeof(int); else if (sendtype == MPI_FLOAT) n = sendcount*sizeof(float); else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double); else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char); else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char); else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) { int n; if (datatype == MPI_INT) n = *recvcounts*sizeof(int); else if (datatype == MPI_FLOAT) n = *recvcounts*sizeof(float); else if (datatype == MPI_DOUBLE) n = *recvcounts*sizeof(double); else if (datatype == MPI_CHAR) n = *recvcounts*sizeof(char); else if (datatype == MPI_BYTE) n = *recvcounts*sizeof(char); else if (datatype == MPI_DOUBLE_INT) n = *recvcounts*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm) { int n; if (sendtype == MPI_INT) n = sendcount*sizeof(int); else if (sendtype == MPI_FLOAT) n = sendcount*sizeof(float); else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double); else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char); else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char); else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, int *displs, MPI_Datatype recvtype, int root, MPI_Comm comm) { int n; if (sendtype == MPI_INT) n = sendcount*sizeof(int); else if (sendtype == MPI_FLOAT) n = sendcount*sizeof(float); else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double); else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char); else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char); else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int); memcpy(recvbuf,sendbuf,n); return 0; } + +/* ---------------------------------------------------------------------- */ + +/* Returns "localhost" as the name of the processor. */ + +void MPI_Get_processor_name(char *name, int *resultlen) +{ + const char host[] = "localhost"; + int len; + + if (!name || !resultlen) return; + + len = strlen(host); + memcpy(name,host,len+1); + *resultlen = len; + return; +} + diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index 7801c8551..5d5340376 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -1,124 +1,128 @@ /* ----------------------------------------------------------------------- LAMMPS 2003 (July 31) - Molecular Dynamics Simulator Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------ */ #ifndef MPI_STUBS #define MPI_STUBS /* use C bindings for MPI interface */ #ifdef __cplusplus extern "C" { #endif /* Dummy defs for MPI stubs */ #define MPI_COMM_WORLD 0 #define MPI_SUCCESS 0 #define MPI_INT 1 #define MPI_FLOAT 2 #define MPI_DOUBLE 3 #define MPI_CHAR 4 #define MPI_BYTE 5 #define MPI_DOUBLE_INT 6 #define MPI_SUM 1 #define MPI_MAX 2 #define MPI_MIN 3 #define MPI_MAXLOC 4 #define MPI_MINLOC 5 #define MPI_LOR 6 #define MPI_ANY_SOURCE -1 #define MPI_Comm int #define MPI_Request int #define MPI_Datatype int #define MPI_Op int +#define MPI_MAX_PROCESSOR_NAME 128 + /* MPI data structs */ struct __MPI_Status { int MPI_SOURCE; }; typedef struct __MPI_Status MPI_Status; /* Function prototypes for MPI stubs */ int MPI_Init(int *argc, char ***argv); int MPI_Comm_rank(MPI_Comm comm, int *me); int MPI_Comm_size(MPI_Comm comm, int *nprocs); int MPI_Abort(MPI_Comm comm, int errorcode); int MPI_Finalize(); double MPI_Wtime(); int MPI_Send(void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm); int MPI_Rsend(void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm); int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, MPI_Status *status); int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, MPI_Request *request); int MPI_Wait(MPI_Request *request, MPI_Status *status); int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status); int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status); int MPI_Sendrecv(void *sbuf, int scount, MPI_Datatype sdatatype, int dest, int stag, void *rbuf, int rcount, MPI_Datatype rdatatype, int source, int rtag, MPI_Comm comm, MPI_Status *status); int MPI_Get_count(MPI_Status *status, MPI_Datatype datatype, int *count); int MPI_Comm_split(MPI_Comm comm, int color, int key, MPI_Comm *comm_out); int MPI_Comm_dup(MPI_Comm comm, MPI_Comm *comm_out); int MPI_Comm_free(MPI_Comm *comm); int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, int reorder, MPI_Comm *comm_cart); int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, int *coords); int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, int *dest); int MPI_Cart_rank(MPI_Comm comm, int *coords, int *rank); int MPI_Barrier(MPI_Comm comm); int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, MPI_Comm comm); int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, int root, MPI_Comm comm); int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, MPI_Comm comm); int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, int *displs, MPI_Datatype recvtype, MPI_Comm comm); int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm); int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, int *displs, MPI_Datatype recvtype, int root, MPI_Comm comm); #ifdef __cplusplus } #endif +void MPI_Get_processor_name(char *name, int *resultlen); + #endif