diff --git a/examples/COUPLE/README b/examples/COUPLE/README
index abd70cb757f4704f320e0e460af0f2874c38785e..137de67601aa914c763829e1be005506b0aa5dca 100644
--- a/examples/COUPLE/README
+++ b/examples/COUPLE/README
@@ -32,7 +32,7 @@ lammps_spparks grain-growth Monte Carlo with strain via MD,
coupling to SPPARKS kinetic MC code
library collection of useful inter-code communication routines
simple simple example of driver code calling LAMMPS as library
-fortran a wrapper on the LAMMPS library API that
+fortran a simple wrapper on the LAMMPS library API that
can be called from Fortran
fortran2 a more sophisticated wrapper on the LAMMPS library API that
can be called from Fortran
diff --git a/src/Makefile.shlib b/src/Makefile.shlib
index 71483a1c87b70898997fc98112199a838f0adecc..dd4976d53666d4653c8b903292f26f106ce3d97f 100644
--- a/src/Makefile.shlib
+++ b/src/Makefile.shlib
@@ -7,9 +7,9 @@ SHELL = /bin/sh
ROOT = lammps
EXE = lib$(ROOT)_$@.so
-SRC = angle.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_periodic.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_map.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_dipole.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_line.cpp atom_vec_molecular.cpp atom_vec_peri.cpp atom_vec_sphere.cpp atom_vec_tri.cpp balance.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_atom_molecule.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cluster_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_contact_atom.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_erotate_sphere_atom.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.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_slice.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 compute_ti.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 domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_image.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_append_atoms.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_balance.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_event_prd.cpp fix_event_tad.cpp fix_external.cpp fix_freeze.cpp fix_gcmc.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_neb.cpp fix_nh.cpp fix_nh_asphere.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_asphere.cpp fix_nph_sphere.cpp fix_nphug.cpp fix_npt.cpp fix_npt_asphere.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_asphere.cpp fix_nve_asphere_noforce.cpp fix_nve_limit.cpp fix_nve_line.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nve_tri.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_restrain.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_srd.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_piston.cpp fix_wall_reflect.cpp fix_wall_region.cpp fix_wall_srd.cpp force.cpp group.cpp image.cpp improper.cpp improper_class2.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp improper_umbrella.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp math_extra.cpp memory.cpp min.cpp min_cg.cpp min_fire.cpp min_hftn.cpp min_linesearch.cpp min_quickmin.cpp min_sd.cpp minimize.cpp modify.cpp neb.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 pair.cpp pair_adp.cpp pair_airebo.cpp pair_beck.cpp pair_bop.cpp pair_born.cpp pair_born_coul_long.cpp pair_born_coul_wolf.cpp pair_brownian.cpp pair_brownian_poly.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_coul_wolf.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_gauss.cpp pair_gayberne.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hbond_dreiding_lj.cpp pair_hbond_dreiding_morse.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lcbop.cpp pair_line_lj.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_cubic.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_opt.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_coul_long_tip4p_opt.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_lj_smooth_linear.cpp pair_lubricate.cpp pair_lubricateU.cpp pair_lubricateU_poly.cpp pair_lubricate_poly.cpp pair_morse.cpp pair_morse_opt.cpp pair_peri_lps.cpp pair_peri_pmb.cpp pair_rebo.cpp pair_resquared.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_tri_lj.cpp pair_yukawa.cpp pair_yukawa_colloid.cpp pppm.cpp pppm_cg.cpp pppm_old.cpp pppm_tip4p.cpp prd.cpp procmap.cpp random_mars.cpp random_park.cpp read_data.cpp read_dump.cpp read_restart.cpp reader.cpp reader_native.cpp reader_xyz.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 rerun.cpp respa.cpp run.cpp set.cpp special.cpp tad.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp verlet_split.cpp write_restart.cpp xdr_compat.cpp
+SRC = angle.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_periodic.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_map.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_dipole.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_line.cpp atom_vec_molecular.cpp atom_vec_peri.cpp atom_vec_sphere.cpp atom_vec_tri.cpp balance.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_atom_molecule.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cluster_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_contact_atom.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_erotate_sphere_atom.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.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_slice.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 compute_ti.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 domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_image.cpp dump_local.cpp dump_xtc.cpp dump_xyz.cpp error.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_append_atoms.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_balance.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_event_prd.cpp fix_event_tad.cpp fix_external.cpp fix_freeze.cpp fix_gcmc.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_neb.cpp fix_nh.cpp fix_nh_asphere.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_asphere.cpp fix_nph_sphere.cpp fix_nphug.cpp fix_npt.cpp fix_npt_asphere.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_asphere.cpp fix_nve_asphere_noforce.cpp fix_nve_limit.cpp fix_nve_line.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nve_tri.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_restrain.cpp fix_rigid.cpp fix_rigid_nh.cpp fix_rigid_nph.cpp fix_rigid_npt.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_srd.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_piston.cpp fix_wall_reflect.cpp fix_wall_region.cpp fix_wall_srd.cpp force.cpp group.cpp image.cpp improper.cpp improper_class2.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp improper_umbrella.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp math_extra.cpp memory.cpp min.cpp min_cg.cpp min_fire.cpp min_hftn.cpp min_linesearch.cpp min_quickmin.cpp min_sd.cpp minimize.cpp modify.cpp neb.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 pair.cpp pair_adp.cpp pair_airebo.cpp pair_beck.cpp pair_bop.cpp pair_born.cpp pair_born_coul_wolf.cpp pair_brownian.cpp pair_brownian_poly.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_colloid.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_dsf.cpp pair_coul_wolf.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_gauss.cpp pair_gayberne.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hbond_dreiding_lj.cpp pair_hbond_dreiding_morse.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lcbop.cpp pair_line_lj.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_class2.cpp pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_long.cpp pair_lj_cubic.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_dsf.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_lj_smooth_linear.cpp pair_lubricate.cpp pair_lubricateU.cpp pair_lubricateU_poly.cpp pair_lubricate_poly.cpp pair_morse.cpp pair_morse_opt.cpp pair_peri_lps.cpp pair_peri_pmb.cpp pair_rebo.cpp pair_resquared.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_tri_lj.cpp pair_yukawa.cpp pair_yukawa_colloid.cpp prd.cpp procmap.cpp random_mars.cpp random_park.cpp read_data.cpp read_dump.cpp read_restart.cpp reader.cpp reader_native.cpp reader_xyz.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 replicate.cpp rerun.cpp respa.cpp run.cpp set.cpp special.cpp tad.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp verlet_split.cpp write_restart.cpp xdr_compat.cpp
-INC = accelerator_cuda.h accelerator_omp.h angle.h angle_charmm.h angle_class2.h angle_cosine.h angle_cosine_delta.h angle_cosine_periodic.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_map.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_dipole.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_hybrid.h atom_vec_line.h atom_vec_molecular.h atom_vec_peri.h atom_vec_sphere.h atom_vec_tri.h balance.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_atom_molecule.h compute_bond_local.h compute_centro_atom.h compute_cluster_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_contact_atom.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_erotate_sphere_atom.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.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_slice.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 compute_ti.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 domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_image.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_append_atoms.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_balance.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_event_prd.h fix_event_tad.h fix_external.h fix_freeze.h fix_gcmc.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_neb.h fix_nh.h fix_nh_asphere.h fix_nh_sphere.h fix_nph.h fix_nph_asphere.h fix_nph_sphere.h fix_nphug.h fix_npt.h fix_npt_asphere.h fix_npt_sphere.h fix_nve.h fix_nve_asphere.h fix_nve_asphere_noforce.h fix_nve_limit.h fix_nve_line.h fix_nve_noforce.h fix_nve_sphere.h fix_nve_tri.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_restrain.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_srd.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_piston.h fix_wall_reflect.h fix_wall_region.h fix_wall_srd.h force.h group.h image.h improper.h improper_class2.h improper_cvff.h improper_harmonic.h improper_hybrid.h improper_umbrella.h input.h integrate.h irregular.h kissfft.h kspace.h lammps.h lattice.h library.h lmptype.h lmpwindows.h math_const.h math_extra.h memory.h min.h min_cg.h min_fire.h min_hftn.h min_linesearch.h min_quickmin.h min_sd.h minimize.h modify.h neb.h neigh_bond.h neigh_derive.h neigh_full.h neigh_gran.h neigh_half_bin.h neigh_half_multi.h neigh_half_nsq.h neigh_list.h neigh_request.h neigh_respa.h neighbor.h output.h pack.h pair.h pair_adp.h pair_airebo.h pair_beck.h pair_bop.h pair_born.h pair_born_coul_long.h pair_born_coul_wolf.h pair_brownian.h pair_brownian_poly.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_coul_wolf.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_gauss.h pair_gayberne.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hbond_dreiding_lj.h pair_hbond_dreiding_morse.h pair_hybrid.h pair_hybrid_overlay.h pair_lcbop.h pair_line_lj.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_cubic.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_opt.h pair_lj_cut_coul_long_tip4p.h pair_lj_cut_coul_long_tip4p_opt.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_lj_smooth_linear.h pair_lubricate.h pair_lubricateU.h pair_lubricateU_poly.h pair_lubricate_poly.h pair_morse.h pair_morse_opt.h pair_peri_lps.h pair_peri_pmb.h pair_rebo.h pair_resquared.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_tri_lj.h pair_yukawa.h pair_yukawa_colloid.h pointers.h pppm.h pppm_cg.h pppm_old.h pppm_tip4p.h prd.h procmap.h random_mars.h random_park.h read_data.h read_dump.h read_restart.h reader.h reader_native.h reader_xyz.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 rerun.h respa.h run.h set.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_reader.h style_region.h suffix.h tad.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h verlet_split.h version.h write_restart.h xdr_compat.h
+INC = accelerator_cuda.h accelerator_omp.h angle.h angle_charmm.h angle_class2.h angle_cosine.h angle_cosine_delta.h angle_cosine_periodic.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_map.h atom_masks.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_dipole.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_hybrid.h atom_vec_line.h atom_vec_molecular.h atom_vec_peri.h atom_vec_sphere.h atom_vec_tri.h balance.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_atom_molecule.h compute_bond_local.h compute_centro_atom.h compute_cluster_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_contact_atom.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_erotate_sphere_atom.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.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_slice.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 compute_ti.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 domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_image.h dump_local.h dump_xtc.h dump_xyz.h error.h finish.h fix.h fix_adapt.h fix_addforce.h fix_append_atoms.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_balance.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_event_prd.h fix_event_tad.h fix_external.h fix_freeze.h fix_gcmc.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_neb.h fix_nh.h fix_nh_asphere.h fix_nh_sphere.h fix_nph.h fix_nph_asphere.h fix_nph_sphere.h fix_nphug.h fix_npt.h fix_npt_asphere.h fix_npt_sphere.h fix_nve.h fix_nve_asphere.h fix_nve_asphere_noforce.h fix_nve_limit.h fix_nve_line.h fix_nve_noforce.h fix_nve_sphere.h fix_nve_tri.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_restrain.h fix_rigid.h fix_rigid_nh.h fix_rigid_nph.h fix_rigid_npt.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_srd.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_piston.h fix_wall_reflect.h fix_wall_region.h fix_wall_srd.h force.h group.h image.h improper.h improper_class2.h improper_cvff.h improper_harmonic.h improper_hybrid.h improper_umbrella.h input.h integrate.h irregular.h kspace.h lammps.h lattice.h library.h lmptype.h lmpwindows.h math_const.h math_extra.h memory.h min.h min_cg.h min_fire.h min_hftn.h min_linesearch.h min_quickmin.h min_sd.h minimize.h modify.h neb.h neigh_bond.h neigh_derive.h neigh_full.h neigh_gran.h neigh_half_bin.h neigh_half_multi.h neigh_half_nsq.h neigh_list.h neigh_request.h neigh_respa.h neighbor.h output.h pack.h pair.h pair_adp.h pair_airebo.h pair_beck.h pair_bop.h pair_born.h pair_born_coul_wolf.h pair_brownian.h pair_brownian_poly.h pair_buck.h pair_buck_coul_cut.h pair_colloid.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_dsf.h pair_coul_wolf.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_gauss.h pair_gayberne.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hbond_dreiding_lj.h pair_hbond_dreiding_morse.h pair_hybrid.h pair_hybrid_overlay.h pair_lcbop.h pair_line_lj.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_class2.h pair_lj_class2_coul_cut.h pair_lj_class2_coul_long.h pair_lj_cubic.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_dsf.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_lj_smooth_linear.h pair_lubricate.h pair_lubricateU.h pair_lubricateU_poly.h pair_lubricate_poly.h pair_morse.h pair_morse_opt.h pair_peri_lps.h pair_peri_pmb.h pair_rebo.h pair_resquared.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_tri_lj.h pair_yukawa.h pair_yukawa_colloid.h pointers.h prd.h procmap.h random_mars.h random_park.h read_data.h read_dump.h read_restart.h reader.h reader_native.h reader_xyz.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 replicate.h rerun.h respa.h run.h set.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_reader.h style_region.h suffix.h tad.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h verlet_split.h version.h write_restart.h xdr_compat.h
OBJ = $(SRC:.cpp=.o)
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index c8754ac6816e5b576a9293e06a7c7e9acddf91e4..969768a8bc8bfa6249f07c71d2e3b902d2905c18 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -1,4 +1,4 @@
-/* -------------------------------------------------------------------------
+/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@@ -32,6 +32,7 @@
#include "kspace.h"
#include "output.h"
#include "update.h"
+#include "fix.h"
#include "modify.h"
#include "timer.h"
#include "memory.h"
@@ -260,7 +261,8 @@ void VerletSplit::setup_minimal(int flag)
void VerletSplit::run(int n)
{
- int nflag,ntimestep,sortflag;
+ bigint ntimestep;
+ int nflag,sortflag;
// sync both partitions before start timer
@@ -272,6 +274,13 @@ void VerletSplit::run(int n)
rk_setup();
+ // check if OpenMP support fix defined
+
+ Fix *fix_omp;
+ int ifix = modify->find_fix("package_omp");
+ if (ifix < 0) fix_omp = NULL;
+ else fix_omp = modify->fix[ifix];
+
// flags for timestepping iterations
int n_post_integrate = modify->n_post_integrate;
@@ -360,6 +369,11 @@ void VerletSplit::run(int n)
}
} else {
+
+ // run FixOMP as sole pre_force fix, if defined
+
+ if (fix_omp) fix_omp->pre_force(vflag);
+
if (force->kspace) {
timer->stamp();
force->kspace->compute(eflag,vflag);
diff --git a/src/USER-OMP/Install.sh b/src/USER-OMP/Install.sh
index a290fb47bd5da0ba56120343e56f0f04a354191b..8e14d0dc45f68b08098cc582333a696329864783 100644
--- a/src/USER-OMP/Install.sh
+++ b/src/USER-OMP/Install.sh
@@ -1,10 +1,9 @@
# Install/unInstall package files in LAMMPS
# do not install child files if parent does not exist
-for file in *_omp.cpp *_omp.h pppm*proxy.h pppm*proxy.cpp; do
+for file in *_omp.cpp *_omp.h ; do
# let us see if the "rain man" can count the toothpicks...
- ofile=`echo $file | sed -e s,_pppm_tip4p_omp,_long_tip4p_omp, \
- -e s,pppm.\\*_proxy,pppm_omp, -e s,_pppm_omp,_long_omp, \
+ ofile=`echo $file | sed \
-e s,\\\\\\(.\\*\\\\\\)_omp\\\\.h,\\\\1.h, \
-e s,\\\\\\(.\\*\\\\\\)_omp\\\\.cpp,\\\\1.cpp,`
if (test $1 = 1) then
diff --git a/src/USER-OMP/Package.sh b/src/USER-OMP/Package.sh
index 6f577b2791653f29b646e3881821eccf89352954..afa02fd4fc1d8432db3052384ffa64949686c0b1 100644
--- a/src/USER-OMP/Package.sh
+++ b/src/USER-OMP/Package.sh
@@ -4,10 +4,9 @@
# not exist. Do remove OpenMP style files that have no matching
# non-OpenMP version installed, e.g. after a package has been
# removed
-for file in *_omp.cpp *_omp.h pppm*proxy.h pppm*proxy.cpp thr_data.h thr_data.cpp; do
+for file in *_omp.cpp *_omp.h thr_data.h thr_data.cpp; do
# let us see if the "rain man" can count the toothpicks...
- ofile=`echo $file | sed -e s,_pppm_tip4p_omp,_long_tip4p_omp, \
- -e s,pppm.\\*_proxy,pppm_omp, -e s,_pppm_omp,_long_omp, \
+ ofile=`echo $file | sed \
-e s,\\\\\\(.\\*\\\\\\)_omp\\\\.\\\\\\(h\\\\\\|cpp\\\\\\),\\\\1.\\\\2,`
if (test $file = "thr_omp.h") || (test $file = "thr_omp.cpp") \
|| (test $file = "thr_data.h") || (test $file = "thr_data.cpp") then
diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index 7e770ce907e23591dca6ec9ec530527f20a27d3c..ba04a9c2f999cae8da89ea4fff26888ac9044cea 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -22,6 +22,7 @@
#include "force.h"
#include "neighbor.h"
#include "neigh_request.h"
+#include "universe.h"
#include "update.h"
#include "integrate.h"
#include "min.h"
@@ -194,61 +195,76 @@ void FixOMP::init()
if (strstr(update->integrate_style,"respa") != NULL)
error->all(FLERR,"Cannot use r-RESPA with /omp styles");
- int check_hybrid;
+ int check_hybrid, kspace_split;
last_pair_hybrid = NULL;
last_omp_style = NULL;
const char *last_omp_name = NULL;
const char *last_hybrid_name = NULL;
const char *last_force_name = NULL;
+ // support for verlet/split operation.
+ // kspace_split == 0 : regular processing
+ // kspace_split < 0 : master partition, does not do kspace
+ // kspace_split > 0 : slave partition, only does kspace
+ if (strstr(update->integrate_style,"verlet/split") != NULL) {
+ if (universe->iworld == 0) kspace_split = -1;
+ else kspace_split = 1;
+ } else {
+ kspace_split = 0;
+ }
+
// determine which is the last force style with OpenMP
// support as this is the one that has to reduce the forces
-#define CheckStyleForOMP(name) \
- check_hybrid = 0; \
- if (force->name) { \
- if ( (strcmp(force->name ## _style,"hybrid") == 0) || \
- (strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \
- check_hybrid=1; \
- if (force->name->suffix_flag & Suffix::OMP) { \
- last_force_name = (const char *) #name; \
- last_omp_name = force->name ## _style; \
- last_omp_style = (void *) force->name; \
- } \
+#define CheckStyleForOMP(name) \
+ check_hybrid = 0; \
+ if (force->name) { \
+ if ( (strcmp(force->name ## _style,"hybrid") == 0) || \
+ (strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \
+ check_hybrid=1; \
+ if (force->name->suffix_flag & Suffix::OMP) { \
+ last_force_name = (const char *) #name; \
+ last_omp_name = force->name ## _style; \
+ last_omp_style = (void *) force->name; \
+ } \
}
-#define CheckHybridForOMP(name,Class) \
- if (check_hybrid) { \
- Class ## Hybrid *style = (Class ## Hybrid *) force->name; \
- for (int i=0; i < style->nstyles; i++) { \
- if (style->styles[i]->suffix_flag & Suffix::OMP) { \
- last_force_name = (const char *) #name; \
- last_omp_name = style->keywords[i]; \
- last_omp_style = style->styles[i]; \
- } \
- } \
+#define CheckHybridForOMP(name,Class) \
+ if (check_hybrid) { \
+ Class ## Hybrid *style = (Class ## Hybrid *) force->name; \
+ for (int i=0; i < style->nstyles; i++) { \
+ if (style->styles[i]->suffix_flag & Suffix::OMP) { \
+ last_force_name = (const char *) #name; \
+ last_omp_name = style->keywords[i]; \
+ last_omp_style = style->styles[i]; \
+ } \
+ } \
}
- CheckStyleForOMP(pair);
- CheckHybridForOMP(pair,Pair);
- if (check_hybrid) {
- last_pair_hybrid = last_omp_style;
- last_hybrid_name = last_omp_name;
- }
+ if (kspace_split <= 0) {
+ CheckStyleForOMP(pair);
+ CheckHybridForOMP(pair,Pair);
+ if (check_hybrid) {
+ last_pair_hybrid = last_omp_style;
+ last_hybrid_name = last_omp_name;
+ }
- CheckStyleForOMP(bond);
- CheckHybridForOMP(bond,Bond);
+ CheckStyleForOMP(bond);
+ CheckHybridForOMP(bond,Bond);
- CheckStyleForOMP(angle);
- CheckHybridForOMP(angle,Angle);
+ CheckStyleForOMP(angle);
+ CheckHybridForOMP(angle,Angle);
- CheckStyleForOMP(dihedral);
- CheckHybridForOMP(dihedral,Dihedral);
+ CheckStyleForOMP(dihedral);
+ CheckHybridForOMP(dihedral,Dihedral);
- CheckStyleForOMP(improper);
- CheckHybridForOMP(improper,Improper);
+ CheckStyleForOMP(improper);
+ CheckHybridForOMP(improper,Improper);
+ }
- CheckStyleForOMP(kspace);
+ if (kspace_split >= 0) {
+ CheckStyleForOMP(kspace);
+ }
#undef CheckStyleForOMP
#undef CheckHybridForOMP
diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp
index f42b4d327f0a9d8f10605477a38c525a61ab1df1..ba3088b83b9695335600bf7803e468834162ee8d 100644
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@@ -147,7 +147,7 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom,
---------------------------------------------------------------------- */
void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
- ThrData *const thr, const int nproxy)
+ ThrData *const thr)
{
const int nlocal = lmp->atom->nlocal;
const int nghost = lmp->atom->nghost;
@@ -172,12 +172,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
if (pair->vflag_fdotr) {
- if (style == fix->last_pair_hybrid) {
- // pair_style hybrid will compute fdotr for us
- // but we first need to reduce the forces
- data_reduce_thr(&(f[0][0]), nall, nthreads, 3, tid);
- need_force_reduce = 0;
- }
+ if (fix->last_pair_hybrid) return;
// this is a non-hybrid pair style. compute per thread fdotr
if (fix->last_pair_hybrid == NULL) {
@@ -205,67 +200,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
thr->virial_pair[i] = 0.0;
}
}
- if (eflag & 2) {
- data_reduce_thr(&(pair->eatom[0]), nall, nthreads, 1, tid);
- }
- if (vflag & 4) {
- data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
- }
- }
- }
- break;
-
- case THR_PAIR|THR_PROXY: {
- Pair * const pair = lmp->force->pair;
-
- if (tid >= nproxy && pair->vflag_fdotr) {
- if (fix->last_pair_hybrid) {
- if (tid == nproxy)
- lmp->error->all(FLERR,
- "Cannot use hybrid pair style with kspace proxy");
- else return;
- }
-
- // this is a non-hybrid pair style. compute per thread fdotr
- if (fix->last_pair_hybrid == NULL) {
- if (lmp->neighbor->includegroup == 0)
- thr->virial_fdotr_compute(x, nlocal, nghost, -1);
- else
- thr->virial_fdotr_compute(x, nlocal, nghost, nfirst);
- }
- }
-
- if (evflag) {
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
- {
- if (tid < nproxy) {
- // nothing to collect for kspace proxy threads
- // just reset pair accumulators to 0.0.
- if (eflag & 1) {
- thr->eng_vdwl = 0.0;
- thr->eng_coul = 0.0;
- }
- if (vflag & 3)
- for (int i=0; i < 6; ++i) {
- thr->virial_pair[i] = 0.0;
- }
- } else {
- if (eflag & 1) {
- pair->eng_vdwl += thr->eng_vdwl;
- pair->eng_coul += thr->eng_coul;
- thr->eng_vdwl = 0.0;
- thr->eng_coul = 0.0;
- }
- if (vflag & 3)
- for (int i=0; i < 6; ++i) {
- pair->virial[i] += thr->virial_pair[i];
- thr->virial_pair[i] = 0.0;
- }
- }
- }
if (eflag & 2) {
data_reduce_thr(&(pair->eatom[0]), nall, nthreads, 1, tid);
}
@@ -439,9 +374,8 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
}
break;
- case THR_KSPACE|THR_PROXY: // fallthrough
case THR_KSPACE:
- // nothing to do
+ // nothing to do. XXX need to add support for per-atom info
break;
default:
diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h
index 19e50031f8eee87154abe8b77032894a7b952877..a9f402af97bd670e95b17557e96a4c1df44bc7ee 100644
--- a/src/USER-OMP/thr_omp.h
+++ b/src/USER-OMP/thr_omp.h
@@ -58,7 +58,8 @@ class ThrOMP {
enum {THR_NONE=0,THR_PAIR=1,THR_BOND=1<<1,THR_ANGLE=1<<2,
THR_DIHEDRAL=1<<3,THR_IMPROPER=1<<4,THR_KSPACE=1<<5,
- THR_CHARMM=1<<6,THR_PROXY=1<<7,THR_HYBRID=1<<8,THR_FIX=1<<9};
+ THR_CHARMM=1<<6, /*THR_PROXY=1<<7,*/ THR_HYBRID=1<<8,
+ THR_FIX=1<<9};
protected:
// extra ev_tally setup work for threaded styles
@@ -71,7 +72,7 @@ class ThrOMP {
// reduce per thread data as needed
void reduce_thr(void * const style, const int eflag, const int vflag,
- ThrData * const thr, const int nproxy=0);
+ ThrData * const thr);
// thread safe variant error abort support.
// signals an error condition in any thread by making
@@ -167,14 +168,14 @@ class ThrOMP {
// set loop range thread id, and force array offset for threaded runs.
static inline void loop_setup_thr(int &ifrom, int &ito, int &tid,
- int inum, int nthreads, int nproxy=0)
+ int inum, int nthreads)
{
#if defined(_OPENMP)
tid = omp_get_thread_num();
// each thread works on a fixed chunk of atoms.
- const int idelta = 1 + inum/(nthreads-nproxy);
- ifrom = (tid-nproxy)*idelta;
+ const int idelta = 1 + inum/nthreads;
+ ifrom = tid*idelta;
ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
tid = 0;