From 6f73e8470de96f8e1bb330ee10c333abca64a299 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 9 Aug 2012 14:04:35 +0000
Subject: [PATCH 01/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8589
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 couple/simple/README | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/couple/simple/README b/couple/simple/README
index 9ab2186f0c..a1d5e2034e 100644
--- a/couple/simple/README
+++ b/couple/simple/README
@@ -26,13 +26,13 @@ This builds the C++ driver with the LAMMPS library using a C++ compiler:
 
 g++ -I/home/sjplimp/lammps/src -c simple.cpp
 g++ -L/home/sjplimp/lammps/src simple.o \
-    -llmp_g++ -lfftw -lmpich -lpthread -o simpleCC
+    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -o simpleCC
 
 This builds the C driver with the LAMMPS library using a C compiler:
 
 gcc -I/home/sjplimp/lammps/src -c simple.c
 gcc -L/home/sjplimp/lammps/src simple.o \
-    -llmp_g++ -lfftw -lmpich -lpthread -lstdc++ -o simpleC
+    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
 
 This builds the Fortran wrapper and driver with the LAMMPS library
 using a Fortran and C compiler:

From b93e856411d2bae2a43b9dd7b94697059d3ebe65 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 9 Aug 2012 14:05:45 +0000
Subject: [PATCH 02/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8590
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile.lib | 4 ++--
 src/input.cpp    | 1 -
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/Makefile.lib b/src/Makefile.lib
index 4eca6a8706..274577f667 100644
--- a/src/Makefile.lib
+++ b/src/Makefile.lib
@@ -7,9 +7,9 @@ SHELL = /bin/sh
 ROOT =	lmp
 EXE =	lib$(ROOT)_$@.a
 
-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_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_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.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_aeam.cpp pair_airebo.cpp pair_beck.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_meam.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_tip4p.cpp prd.cpp procmap.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 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 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 
 
-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_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_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.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_aeam.h pair_airebo.h pair_beck.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_meam.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_tip4p.h prd.h procmap.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 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 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_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 
 
 OBJ =	$(SRC:.cpp=.o)
 
diff --git a/src/input.cpp b/src/input.cpp
index 1d4a4af560..b24e9d1345 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -780,7 +780,6 @@ void Input::partition()
   // ptr = start of 4th word
 
   strcpy(copy,line);
-  copy[strlen(copy)-1] = '\0';
   char *ptr = strtok(copy," \t\n\r\f");
   ptr = strtok(NULL," \t\n\r\f");
   ptr = strtok(NULL," \t\n\r\f");

From 6dbd12107376c389f2f50d21750c5b2325bf6cec Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 15:06:10 +0000
Subject: [PATCH 03/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8591
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_property_local.cpp | 68 ++++++++++++++++++++++++++++++++--
 src/compute_property_local.h   |  2 +
 src/thermo.cpp                 | 54 ++++++++++++++++++---------
 3 files changed, 102 insertions(+), 22 deletions(-)

diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index 32787313ef..c9dff6d999 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -62,6 +62,18 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Compute property/local cannot use these inputs together");
       kindflag = NEIGH;
+    } else if (strcmp(arg[iarg],"ntype1") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_ptype1;
+      if (kindflag != NONE && kindflag != NEIGH)
+        error->all(FLERR,
+                   "Compute property/local cannot use these inputs together");
+      kindflag = NEIGH;
+    } else if (strcmp(arg[iarg],"ntype2") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_ptype2;
+      if (kindflag != NONE && kindflag != NEIGH)
+        error->all(FLERR,
+                   "Compute property/local cannot use these inputs together");
+      kindflag = NEIGH;
 
     } else if (strcmp(arg[iarg],"patom1") == 0) {
       pack_choice[i] = &ComputePropertyLocal::pack_patom1;
@@ -75,6 +87,18 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Compute property/local cannot use these inputs together");
       kindflag = PAIR;
+    } else if (strcmp(arg[iarg],"ptype1") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_ptype1;
+      if (kindflag != NONE && kindflag != PAIR)
+        error->all(FLERR,
+                   "Compute property/local cannot use these inputs together");
+      kindflag = PAIR;
+    } else if (strcmp(arg[iarg],"ptype2") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_ptype2;
+      if (kindflag != NONE && kindflag != PAIR)
+        error->all(FLERR,
+                   "Compute property/local cannot use these inputs together");
+      kindflag = PAIR;
 
     } else if (strcmp(arg[iarg],"batom1") == 0) {
       pack_choice[i] = &ComputePropertyLocal::pack_batom1;
@@ -359,8 +383,8 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
       if (forceflag && rsq >= cutsq[itype][jtype]) continue;
 
       if (allflag) {
-        indices[m][0] = tag[i];
-        indices[m][1] = tag[j];
+        indices[m][0] = i;
+        indices[m][1] = j;
       }
       m++;
     }
@@ -582,8 +606,12 @@ double ComputePropertyLocal::memory_usage()
 
 void ComputePropertyLocal::pack_patom1(int n)
 {
+  int i;
+  int *tag = atom->tag;
+
   for (int m = 0; m < ncount; m++) {
-    buf[n] = indices[m][0];
+    i = indices[m][0];
+    buf[n] = tag[i];
     n += nvalues;
   }
 }
@@ -592,8 +620,40 @@ void ComputePropertyLocal::pack_patom1(int n)
 
 void ComputePropertyLocal::pack_patom2(int n)
 {
+  int i;
+  int *tag = atom->tag;
+
   for (int m = 0; m < ncount; m++) {
-    buf[n] = indices[m][1];
+    i = indices[m][1];
+    buf[n] = tag[i];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_ptype1(int n)
+{
+  int i;
+  int *type = atom->type;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    buf[n] = type[i];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_ptype2(int n)
+{
+  int i;
+  int *type = atom->type;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    buf[n] = type[i];
     n += nvalues;
   }
 }
diff --git a/src/compute_property_local.h b/src/compute_property_local.h
index eab19768f6..fe52ab8488 100644
--- a/src/compute_property_local.h
+++ b/src/compute_property_local.h
@@ -58,6 +58,8 @@ class ComputePropertyLocal : public Compute {
 
   void pack_patom1(int);
   void pack_patom2(int);
+  void pack_ptype1(int);
+  void pack_ptype2(int);
 
   void pack_batom1(int);
   void pack_batom2(int);
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 52d87e19ad..aeb9f17b40 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -966,13 +966,15 @@ int Thermo::evaluate_keyword(char *word, double *answer)
 
   } else if (strcmp(word,"elapsed") == 0) {
     if (update->whichflag == 0)
-      error->all(FLERR,"This variable thermo keyword cannot be used between runs");
+      error->all(FLERR,
+                 "This variable thermo keyword cannot be used between runs");
     compute_elapsed();
     dvalue = bivalue;
 
   } else if (strcmp(word,"elaplong") == 0) {
     if (update->whichflag == 0)
-      error->all(FLERR,"This variable thermo keyword cannot be used between runs");
+      error->all(FLERR,
+                 "This variable thermo keyword cannot be used between runs");
     compute_elapsed_long();
     dvalue = bivalue;
 
@@ -981,17 +983,20 @@ int Thermo::evaluate_keyword(char *word, double *answer)
 
   } else if (strcmp(word,"cpu") == 0) {
     if (update->whichflag == 0)
-      error->all(FLERR,"This variable thermo keyword cannot be used between runs");
+      error->all(FLERR,
+                 "This variable thermo keyword cannot be used between runs");
     compute_cpu();
 
   } else if (strcmp(word,"tpcpu") == 0) {
     if (update->whichflag == 0)
-      error->all(FLERR,"This variable thermo keyword cannot be used between runs");
+      error->all(FLERR,
+                 "This variable thermo keyword cannot be used between runs");
     compute_tpcpu();
 
   } else if (strcmp(word,"spcpu") == 0) {
     if (update->whichflag == 0)
-      error->all(FLERR,"This variable thermo keyword cannot be used between runs");
+      error->all(FLERR,
+                 "This variable thermo keyword cannot be used between runs");
     compute_spcpu();
 
   } else if (strcmp(word,"atoms") == 0) {
@@ -1028,7 +1033,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
 
   } else if (strcmp(word,"pe") == 0) {
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     if (update->whichflag == 0) {
       if (pe->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
@@ -1055,7 +1061,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
 
   } else if (strcmp(word,"etotal") == 0) {
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     if (update->whichflag == 0) {
       if (pe->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
@@ -1079,7 +1086,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
 
   } else if (strcmp(word,"enthalpy") == 0) {
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     if (update->whichflag == 0) {
       if (pe->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
@@ -1116,7 +1124,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_evdwl();
 
@@ -1124,7 +1133,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_ecoul();
 
@@ -1132,7 +1142,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_epair();
 
@@ -1140,7 +1151,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_ebond();
 
@@ -1148,7 +1160,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_eangle();
 
@@ -1156,7 +1169,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_edihed();
 
@@ -1164,7 +1178,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_eimp();
 
@@ -1172,7 +1187,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_emol();
 
@@ -1180,7 +1196,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_elong();
 
@@ -1188,7 +1205,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
     if (update->eflag_global != update->ntimestep)
       error->all(FLERR,"Energy was not tallied on needed timestep");
     if (!pe)
-      error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
     pe->invoked_flag |= INVOKED_SCALAR;
     compute_etail();
 

From 9ca22112e8d9a28dc75600f0b312e5b3f028f9ad Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 15:08:25 +0000
Subject: [PATCH 04/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8592
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_property_local.html | 18 ++++++++++++------
 doc/compute_property_local.txt  | 18 ++++++++++++------
 2 files changed, 24 insertions(+), 12 deletions(-)

diff --git a/doc/compute_property_local.html b/doc/compute_property_local.html
index f7c1a32b1c..70b0fd7556 100644
--- a/doc/compute_property_local.html
+++ b/doc/compute_property_local.html
@@ -21,15 +21,17 @@
 
 <LI>input = one or more attributes 
 
-<PRE>  possible attributes = natom1 natom2
-		        patom1 patom2
+<PRE>  possible attributes = natom1 natom2 ntype1 ntype2
+		        patom1 patom2 ptype1 ptype2
                         batom1 batom2 btype
                         aatom1 aatom2 aatom3 atype
                         datom1 datom2 datom3 dtype
                         iatom1 iatom2 iatom3 itype 
 </PRE>
 <PRE>     natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
+     ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
      patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
+     ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
      batom1, batom2 = IDs of 2 atoms in each bond
      btype = bond type of each bond
      aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
@@ -91,7 +93,9 @@ local</A> command in a consistent way.
 </P>
 <P>The <I>natom1</I> and <I>natom2</I>, or <I>patom1</I> and <I>patom2</I> attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
-by the <A HREF = "pair_style.html">pair_style</A> command.
+by the <A HREF = "pair_style.html">pair_style</A> command.  The <I>ntype1</I> and
+<I>ntype2</I>, or <I>ptype1</I> and <I>ptype2</I> attributes refer to the atom types
+of the 2 atoms in each pairwise interaction.
 </P>
 <P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
@@ -107,9 +111,11 @@ command.
 atoms in each <A HREF = "bond_style.html">bond</A>.  The <I>btype</I> attribute refers to
 the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
-<A HREF = "read_data.html">read_data</A> command.  The attributes that start with
-"a", "d", "i", refer to similar values for <A HREF = "angle_style.html">angles</A>,
-<A HREF = "dihedral_style.html">dihedrals</A>, and <A HREF = "improper_style.html">impropers</A>.
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>The attributes that start with "a", "d", "i", refer to similar values
+for <A HREF = "angle_style.html">angles</A>, <A HREF = "dihedral_style.html">dihedrals</A>, and
+<A HREF = "improper_style.html">impropers</A>.
 </P>
 <P><B>Output info:</B>
 </P>
diff --git a/doc/compute_property_local.txt b/doc/compute_property_local.txt
index 33da51c08e..ffc25d4e8a 100644
--- a/doc/compute_property_local.txt
+++ b/doc/compute_property_local.txt
@@ -15,15 +15,17 @@ compute ID group-ID property/local input1 input2 ... :pre
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 property/local = style name of this compute command :l
 input = one or more attributes :l
-  possible attributes = natom1 natom2
-		        patom1 patom2
+  possible attributes = natom1 natom2 ntype1 ntype2
+		        patom1 patom2 ptype1 ptype2
                         batom1 batom2 btype
                         aatom1 aatom2 aatom3 atype
                         datom1 datom2 datom3 dtype
                         iatom1 iatom2 iatom3 itype :pre
 
      natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
+     ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
      patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
+     ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
      batom1, batom2 = IDs of 2 atoms in each bond
      btype = bond type of each bond
      aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
@@ -84,7 +86,9 @@ local"_dump.html command in a consistent way.
 
 The {natom1} and {natom2}, or {patom1} and {patom2} attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
-by the "pair_style"_pair_style.html command.
+by the "pair_style"_pair_style.html command.  The {ntype1} and
+{ntype2}, or {ptype1} and {ptype2} attributes refer to the atom types
+of the 2 atoms in each pairwise interaction.
 
 IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
@@ -100,9 +104,11 @@ The {batom1} and {batom2} attributes refer to the atom IDs of the 2
 atoms in each "bond"_bond_style.html.  The {btype} attribute refers to
 the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
-"read_data"_read_data.html command.  The attributes that start with
-"a", "d", "i", refer to similar values for "angles"_angle_style.html,
-"dihedrals"_dihedral_style.html, and "impropers"_improper_style.html.
+"read_data"_read_data.html command.
+
+The attributes that start with "a", "d", "i", refer to similar values
+for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and
+"impropers"_improper_style.html.
 
 [Output info:]
 

From d1ebba665244ad6595c4f6703ab35d19f6ce39e9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 15:12:14 +0000
Subject: [PATCH 05/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8593
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index e6560d0f0c..2b8627cd7e 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "14 Aug 2012"
+#define LAMMPS_VERSION "15 Aug 2012"

From 2c0647456fd70657fd70fd3bcdc7a5b46c66af7f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 16:10:28 +0000
Subject: [PATCH 06/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8595
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-CUDA/pppm_cuda.cpp   |    5 +
 src/USER-CUDA/verlet_cuda.cpp | 1706 ++++++++++++++++++---------------
 2 files changed, 924 insertions(+), 787 deletions(-)

diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index 8b3ff4548d..9d5236ab39 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -57,6 +57,7 @@
 #include "remap_wrap.h"
 #include "memory.h"
 #include "error.h"
+#include "update.h"
 #include <ctime> //crmadd
 #include "cuda_wrapper_cu.h"
 #include "pppm_cuda_cu.h"
@@ -1391,6 +1392,10 @@ void PPPMCuda::fieldforce()
 int PPPMCuda::timing(int n, double &time3d, double &time1d)
 {
 
+  time3d = cuda->shared_data.cuda_timings.pppm_poisson/update->nsteps*n;
+  time1d = cuda->shared_data.cuda_timings.pppm_poisson/update->nsteps/4*n;
+  return 4;
+
   double time1,time2;
 
   for (int i = 0; i < 2*nfft_both; i++) work1[i] = 0.0;
diff --git a/src/USER-CUDA/verlet_cuda.cpp b/src/USER-CUDA/verlet_cuda.cpp
index a1df9fe3f0..02e7e2e2a9 100644
--- a/src/USER-CUDA/verlet_cuda.cpp
+++ b/src/USER-CUDA/verlet_cuda.cpp
@@ -58,14 +58,17 @@ using namespace LAMMPS_NS;
 #define MAKETIMEING
 
 
-VerletCuda::VerletCuda(LAMMPS *lmp, int narg, char **arg) : Verlet(lmp, narg, arg) {
+VerletCuda::VerletCuda(LAMMPS* lmp, int narg, char** arg) : Verlet(lmp, narg, arg)
+{
   cuda = lmp->cuda;
-   if(cuda == NULL)
-        error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
 
-        modify_cuda=(ModifyCuda*) modify;
-    int ifix = modify->find_fix("package_omp");
-    if (ifix >= 0) external_force_clear = 1;
+  if(cuda == NULL)
+    error->all(FLERR, "You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
+
+  modify_cuda = (ModifyCuda*) modify;
+  int ifix = modify->find_fix("package_omp");
+
+  if(ifix >= 0) external_force_clear = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -74,263 +77,312 @@ VerletCuda::VerletCuda(LAMMPS *lmp, int narg, char **arg) : Verlet(lmp, narg, ar
 
 void VerletCuda::setup()
 {
-        //debug related variables
-        cuda->debugdata[0]=0;
-        cuda->cu_debugdata->upload();
-        dotestatom=cuda->dotestatom;
-        int testatom=cuda->testatom;//48267;
-        if(atom->nlocal==0)
-                error->warning(FLERR,"# CUDA: There are currently no atoms on one of the MPI processes. This is known to cause errors with the USER-CUDA package. Please use the 'processors' keyword to enforce more balanced processor layout.");
-        MYDBG(printf("# CUDA VerletCuda::setup start\n"); )
+  //debug related variables
+  cuda->debugdata[0] = 0;
+  cuda->cu_debugdata->upload();
+  dotestatom = cuda->dotestatom;
+  int testatom = cuda->testatom; //48267;
 
-        cuda->oncpu = true;
-        cuda->begin_setup = true;
-        cuda->finished_run = false;
+  if(atom->nlocal == 0)
+    error->warning(FLERR, "# CUDA: There are currently no atoms on one of the MPI processes. This is known to cause errors with the USER-CUDA package. Please use the 'processors' keyword to enforce more balanced processor layout.");
 
-        time_pair=0;
-        time_kspace=0;
-        time_comm=0;
-        time_modify=0;
-        time_fulliterate=0;
+  MYDBG(printf("# CUDA VerletCuda::setup start\n");)
 
-    atom->setup();
+  cuda->oncpu = true;
+  cuda->begin_setup = true;
+  cuda->finished_run = false;
 
-        cuda_shared_atom*   cu_atom   = & cuda->shared_data.atom;
-        cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
-        cuda_shared_pair*   cu_pair   = & cuda->shared_data.pair;
-        cu_atom->update_nlocal=1;
-        cu_atom->update_nmax=1;
+  time_pair = 0;
+  time_kspace = 0;
+  time_comm = 0;
+  time_modify = 0;
+  time_fulliterate = 0;
 
-        if(atom->molecular||(force->kspace&&(not cuda->shared_data.pppm.cudable_force))) cuda->shared_data.pair.collect_forces_later = true;
+  atom->setup();
 
-        cuda->setDomainParams();
+  cuda_shared_atom*   cu_atom   = & cuda->shared_data.atom;
+  cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
+  cuda_shared_pair*   cu_pair   = & cuda->shared_data.pair;
+  cu_atom->update_nlocal = 1;
+  cu_atom->update_nmax = 1;
+
+  if(atom->molecular || (force->kspace && (not cuda->shared_data.pppm.cudable_force))) cuda->shared_data.pair.collect_forces_later = true;
+
+  cuda->setDomainParams();
 
 
-        if(cuda->shared_data.me==0)
-        printf("# CUDA: VerletCuda::setup: Allocate memory on device for maximum of %i atoms...\n", atom->nmax);
-        if(cuda->shared_data.me==0)
-        printf("# CUDA: Using precision: Global: %u X: %u V: %u F: %u PPPM: %u \n", CUDA_PRECISION==1?4:8,sizeof(X_FLOAT),sizeof(V_FLOAT),sizeof(F_FLOAT),sizeof(PPPM_FLOAT));
-        cuda->allocate();
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: VerletCuda::setup: Allocate memory on device for maximum of %i atoms...\n", atom->nmax);
+
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: Using precision: Global: %u X: %u V: %u F: %u PPPM: %u \n", CUDA_PRECISION == 1 ? 4 : 8, sizeof(X_FLOAT), sizeof(V_FLOAT), sizeof(F_FLOAT), sizeof(PPPM_FLOAT));
+
+  cuda->allocate();
 
 
-  if (comm->me == 0 && screen) fprintf(screen,"Setting up run ...\n");
+  if(comm->me == 0 && screen) fprintf(screen, "Setting up run ...\n");
 
   // setup domain, communication and neighboring
   // acquire ghosts
   // build neighbor lists
   modify->setup_pre_exchange();
 
-  if (triclinic) domain->x2lamda(atom->nlocal);
+  if(triclinic) domain->x2lamda(atom->nlocal);
+
   domain->pbc();
   domain->reset_box();
   comm->setup();
-  if (neighbor->style) neighbor->setup_bins();
+
+  if(neighbor->style) neighbor->setup_bins();
+
   comm->exchange();
-  if (atom->sortfreq > 0) atom->sort();
+
+  if(atom->sortfreq > 0) atom->sort();
+
   comm->borders();
-  if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+
+  if(triclinic) domain->lamda2x(atom->nlocal + atom->nghost);
+
   cuda->setSystemParams();
   cuda->checkResize();
 
-  if(cuda->shared_data.me==0)
-  printf("# CUDA: VerletCuda::setup: Upload data...\n");
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: VerletCuda::setup: Upload data...\n");
+
   cuda->uploadAll();
   neighbor->build();
   neighbor->ncalls = 0;
 
   if(atom->mass)
-  cuda->cu_mass->upload();
+    cuda->cu_mass->upload();
 
   if(cuda->cu_map_array)
-  cuda->cu_map_array->upload();
+    cuda->cu_map_array->upload();
 
   // compute all forces
 
   ev_set(update->ntimestep);
+
   if(elist_atom) cuda->shared_data.atom.need_eatom = 1;
+
   if(vlist_atom) cuda->shared_data.atom.need_vatom = 1;
-  if(elist_atom||vlist_atom) cuda->checkResize();
+
+  if(elist_atom || vlist_atom) cuda->checkResize();
 
   int test_BpA_vs_TpA = true;
   timespec starttime;
   timespec endtime;
-  #ifdef NO_PREC_TIMING
-    double startsec,endsec;
-  #endif
-         //if(atom->molecular||(force->kspace&&(not cuda->shared_data.pppm.cudable_force))) cuda->shared_data.pair.collect_forces_later = false;
-   if(test_BpA_vs_TpA && cuda->shared_data.pair.cudable_force && force->pair &&(cuda->shared_data.pair.override_block_per_atom<0))
-   {
-     int StyleLoops=10;
-     if(cuda->shared_data.me==0)
-    printf("Test TpA\n");
-     cuda->shared_data.pair.use_block_per_atom = 0;
-     neighbor->build();
-     Cuda_Pair_GenerateXType(&cuda->shared_data);
-         if(cuda->cu_v_radius)
-           Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-         if(cuda->cu_omega_rmass)
-           Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-     force->pair->compute(eflag,vflag);
-       CudaWrapper_Sync();
-     #ifdef NO_PREC_TIMING
-       startsec = 1.0*clock()/CLOCKS_PER_SEC;
-     #endif
-     clock_gettime(CLOCK_REALTIME,&starttime);
-     for(int i=0;i<StyleLoops;i++)
-     {
-           Cuda_Pair_GenerateXType(&cuda->shared_data);
-           if(cuda->cu_v_radius)
-             Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-           if(cuda->cu_omega_rmass)
-             Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-       force->pair->compute(eflag,vflag);
-       CudaWrapper_Sync();
-     }
-     clock_gettime(CLOCK_REALTIME,&endtime);
+#ifdef NO_PREC_TIMING
+  double startsec, endsec;
+#endif
 
-           double TpAtime=endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-     #ifdef NO_PREC_TIMING
-       endsec = 1.0*clock()/CLOCKS_PER_SEC;
-       TpAtime = endsec - startsec;
-     #endif
-     if(cuda->shared_data.me==0)
-     printf("Test BpA\n");
-     cuda->shared_data.pair.use_block_per_atom = 1;
-     neighbor->build();
-     Cuda_Pair_GenerateXType(&cuda->shared_data);
-         if(cuda->cu_v_radius)
-           Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-         if(cuda->cu_omega_rmass)
-           Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-     force->pair->compute(eflag,vflag);
-       CudaWrapper_Sync();
+  //if(atom->molecular||(force->kspace&&(not cuda->shared_data.pppm.cudable_force))) cuda->shared_data.pair.collect_forces_later = false;
+  if(test_BpA_vs_TpA && cuda->shared_data.pair.cudable_force && force->pair && (cuda->shared_data.pair.override_block_per_atom < 0)) {
+    int StyleLoops = 10;
 
-     clock_gettime(CLOCK_REALTIME,&starttime);
-     #ifdef NO_PREC_TIMING
-       startsec = 1.0*clock()/CLOCKS_PER_SEC;
-     #endif
-     for(int i=0;i<StyleLoops;i++)
-     {
-           Cuda_Pair_GenerateXType(&cuda->shared_data);
-           if(cuda->cu_v_radius)
-             Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-           if(cuda->cu_omega_rmass)
-             Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-       force->pair->compute(eflag,vflag);
-       CudaWrapper_Sync();
-     }
-     clock_gettime(CLOCK_REALTIME,&endtime);
-           double BpAtime=endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-      #ifdef NO_PREC_TIMING
-       endsec = 1.0*clock()/CLOCKS_PER_SEC;
-       BpAtime = endsec - startsec;
-     #endif
+    if(cuda->shared_data.me == 0)
+      printf("Test TpA\n");
 
-        if(cuda->shared_data.me==0)
-           printf("\n# CUDA: Timing of parallelisation layout with %i loops:\n",StyleLoops);
-        if(cuda->shared_data.me==0)
-           printf("# CUDA: BpA TpA\n %lf %lf\n",BpAtime,TpAtime);
-           if(BpAtime>TpAtime) cuda->shared_data.pair.use_block_per_atom = 0;
-   }
-   else
-   cuda->shared_data.pair.use_block_per_atom = cuda->shared_data.pair.override_block_per_atom;
-   //cuda->shared_data.pair.use_block_per_atom = 0;
-   if(atom->molecular||(force->kspace&&(not cuda->shared_data.pppm.cudable_force))) cuda->shared_data.pair.collect_forces_later = true;
-   neighbor->build();
-   neighbor->ncalls = 0;
+    cuda->shared_data.pair.use_block_per_atom = 0;
+    neighbor->build();
+    Cuda_Pair_GenerateXType(&cuda->shared_data);
 
-   force_clear();
+    if(cuda->cu_v_radius)
+      Cuda_Pair_GenerateVRadius(&cuda->shared_data);
 
-   modify->setup_pre_force(vflag);
+    if(cuda->cu_omega_rmass)
+      Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
 
-   cuda->cu_f->download();
-   if(cuda->cu_torque)
-   cuda->cu_torque->download();
+    force->pair->compute(eflag, vflag);
+    CudaWrapper_Sync();
+#ifdef NO_PREC_TIMING
+    startsec = 1.0 * clock() / CLOCKS_PER_SEC;
+#endif
+    clock_gettime(CLOCK_REALTIME, &starttime);
+
+    for(int i = 0; i < StyleLoops; i++) {
+      Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+      if(cuda->cu_v_radius)
+        Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+      if(cuda->cu_omega_rmass)
+        Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+
+      force->pair->compute(eflag, vflag);
+      CudaWrapper_Sync();
+    }
+
+    clock_gettime(CLOCK_REALTIME, &endtime);
+
+    double TpAtime = endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+#ifdef NO_PREC_TIMING
+    endsec = 1.0 * clock() / CLOCKS_PER_SEC;
+    TpAtime = endsec - startsec;
+#endif
+
+    if(cuda->shared_data.me == 0)
+      printf("Test BpA\n");
+
+    cuda->shared_data.pair.use_block_per_atom = 1;
+    neighbor->build();
+    Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+    if(cuda->cu_v_radius)
+      Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+    if(cuda->cu_omega_rmass)
+      Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+
+    force->pair->compute(eflag, vflag);
+    CudaWrapper_Sync();
+
+    clock_gettime(CLOCK_REALTIME, &starttime);
+#ifdef NO_PREC_TIMING
+    startsec = 1.0 * clock() / CLOCKS_PER_SEC;
+#endif
+
+    for(int i = 0; i < StyleLoops; i++) {
+      Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+      if(cuda->cu_v_radius)
+        Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+      if(cuda->cu_omega_rmass)
+        Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+
+      force->pair->compute(eflag, vflag);
+      CudaWrapper_Sync();
+    }
+
+    clock_gettime(CLOCK_REALTIME, &endtime);
+    double BpAtime = endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+#ifdef NO_PREC_TIMING
+    endsec = 1.0 * clock() / CLOCKS_PER_SEC;
+    BpAtime = endsec - startsec;
+#endif
+
+    if(cuda->shared_data.me == 0)
+      printf("\n# CUDA: Timing of parallelisation layout with %i loops:\n", StyleLoops);
+
+    if(cuda->shared_data.me == 0)
+      printf("# CUDA: BpA TpA\n %lf %lf\n", BpAtime, TpAtime);
+
+    if(BpAtime > TpAtime) cuda->shared_data.pair.use_block_per_atom = 0;
+  } else
+    cuda->shared_data.pair.use_block_per_atom = cuda->shared_data.pair.override_block_per_atom;
+
+  //cuda->shared_data.pair.use_block_per_atom = 0;
+  if(atom->molecular || (force->kspace && (not cuda->shared_data.pppm.cudable_force))) cuda->shared_data.pair.collect_forces_later = true;
+
+  neighbor->build();
+  neighbor->ncalls = 0;
+
+  force_clear();
+
+  modify->setup_pre_force(vflag);
+
+  cuda->cu_f->download();
+
+  if(cuda->cu_torque)
+    cuda->cu_torque->download();
 
   //printf("# Verlet::setup: g f[0] = (%f, %f, %f)\n", atom->f[0][0], atom->f[0][1], atom->f[0][2]);
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: initial force compute\n"); )
+  MYDBG(printf("# CUDA: VerletCuda::setup: initial force compute\n");)
 
   //test_atom(testatom,"pre pair force");
 
-  if(cuda->shared_data.pair.cudable_force)
-  {
-        cuda->uploadAll();
-        Cuda_Pair_GenerateXType(&cuda->shared_data);
-        if(cuda->cu_v_radius)
-        Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-        if(cuda->cu_omega_rmass)
-        Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+  if(cuda->shared_data.pair.cudable_force) {
+    cuda->uploadAll();
+    Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+    if(cuda->cu_v_radius)
+      Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+    if(cuda->cu_omega_rmass)
+      Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
   }
 
-  if (force->pair) force->pair->compute(eflag,vflag);
+  if(force->pair) force->pair->compute(eflag, vflag);
 
-  if(cuda->shared_data.pair.cudable_force)
-  {
-        if(cuda->shared_data.pair.collect_forces_later)
-        {
-          if(eflag) cuda->cu_eng_vdwl->upload();
-          if(eflag) cuda->cu_eng_coul->upload();
-          if(vflag) cuda->cu_virial->upload();
-      Cuda_Pair_CollectForces(&cuda->shared_data,eflag,vflag);
-          if(eflag) cuda->cu_eng_vdwl->download();
-          if(eflag) cuda->cu_eng_coul->download();
-          if(vflag) cuda->cu_virial->download();
-        }
-        cuda->downloadAll();
+  if(cuda->shared_data.pair.cudable_force) {
+    if(cuda->shared_data.pair.collect_forces_later) {
+      if(eflag) cuda->cu_eng_vdwl->upload();
+
+      if(eflag) cuda->cu_eng_coul->upload();
+
+      if(vflag) cuda->cu_virial->upload();
+
+      Cuda_Pair_CollectForces(&cuda->shared_data, eflag, vflag);
+
+      if(eflag) cuda->cu_eng_vdwl->download();
+
+      if(eflag) cuda->cu_eng_coul->download();
+
+      if(vflag) cuda->cu_virial->download();
+    }
+
+    cuda->downloadAll();
   }
 
-  test_atom(testatom,"post pair force");
+  test_atom(testatom, "post pair force");
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: initial force compute done\n"); )
-    //printf("# Verlet::setup: h f[0] = (%f, %f, %f)\n", atom->f[0][0], atom->f[0][1], atom->f[0][2]);
+  MYDBG(printf("# CUDA: VerletCuda::setup: initial force compute done\n");)
+  //printf("# Verlet::setup: h f[0] = (%f, %f, %f)\n", atom->f[0][0], atom->f[0][1], atom->f[0][2]);
 
-  if (atom->molecular) {
-    if (force->bond) force->bond->compute(eflag,vflag);
-    if (force->angle) force->angle->compute(eflag,vflag);
-    if (force->dihedral) force->dihedral->compute(eflag,vflag);
-    if (force->improper) force->improper->compute(eflag,vflag);
+  if(atom->molecular) {
+    if(force->bond) force->bond->compute(eflag, vflag);
+
+    if(force->angle) force->angle->compute(eflag, vflag);
+
+    if(force->dihedral) force->dihedral->compute(eflag, vflag);
+
+    if(force->improper) force->improper->compute(eflag, vflag);
   }
 
 
-  if(cuda->shared_data.pppm.cudable_force)
-  {
-        cuda->cu_tag ->upload();
-        cuda->cu_type->upload();
-        cuda->cu_x   ->upload();
-        cuda->cu_v   ->upload();
-        cuda->cu_f   ->upload();
-        if(cu_atom->q_flag) cuda->cu_q->upload();
+  if(cuda->shared_data.pppm.cudable_force) {
+    cuda->cu_tag ->upload();
+    cuda->cu_type->upload();
+    cuda->cu_x   ->upload();
+    cuda->cu_v   ->upload();
+    cuda->cu_f   ->upload();
+
+    if(cu_atom->q_flag) cuda->cu_q->upload();
   }
-  if (force->kspace) {
+
+  if(force->kspace) {
     force->kspace->setup();
-    force->kspace->compute(eflag,vflag);
-  }
-  if(cuda->shared_data.pppm.cudable_force)
-  {
-        cuda->cu_f   ->download();
+    force->kspace->compute(eflag, vflag);
   }
 
-  test_atom(testatom,"post kspace");
+  if(cuda->shared_data.pppm.cudable_force) {
+    cuda->cu_f   ->download();
+  }
+
+  test_atom(testatom, "post kspace");
 
   cuda->uploadAll();
-  if (force->newton) comm->reverse_comm();
+
+  if(force->newton) comm->reverse_comm();
+
   cuda->downloadAll();
 
-  test_atom(testatom,"post reverse comm");
+  test_atom(testatom, "post reverse comm");
 
- if(cuda->shared_data.me==0)
-  printf("# CUDA: Total Device Memory useage post setup: %lf MB\n",1.0*CudaWrapper_CheckMemUseage()/1024/1024);
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: Total Device Memory useage post setup: %lf MB\n", 1.0 * CudaWrapper_CheckMemUseage() / 1024 / 1024);
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: call modify setup\n"); )
+  MYDBG(printf("# CUDA: VerletCuda::setup: call modify setup\n");)
   modify->setup(vflag);
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: call modify setup done\n"); )
+  MYDBG(printf("# CUDA: VerletCuda::setup: call modify setup done\n");)
   output->setup(1);
 
-  test_atom(testatom,"post setup");
+  test_atom(testatom, "post setup");
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: done\n"); )
+  MYDBG(printf("# CUDA: VerletCuda::setup: done\n");)
   cuda->finished_setup = true;
   cuda->oncpu = false;
 }
@@ -341,35 +393,36 @@ void VerletCuda::setup_minimal(int flag)
 {
 
 
-        dotestatom=0;
-        int testatom=104;
-        cuda->oncpu = true;
-        cuda->begin_setup = true;
-        cuda->finished_run = false;
-        MYDBG(printf("# CUDA VerletCuda::setup start\n"); )
-            time_pair=0;
-            time_kspace=0;
-            time_comm=0;
-            time_modify=0;
-                time_fulliterate=0;
+  dotestatom = 0;
+  int testatom = 104;
+  cuda->oncpu = true;
+  cuda->begin_setup = true;
+  cuda->finished_run = false;
+  MYDBG(printf("# CUDA VerletCuda::setup start\n");)
+  time_pair = 0;
+  time_kspace = 0;
+  time_comm = 0;
+  time_modify = 0;
+  time_fulliterate = 0;
 
-        //cuda->allocate();
+  //cuda->allocate();
 
-        cuda_shared_atom*   cu_atom   = & cuda->shared_data.atom;
-        cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
-        cuda_shared_pair*   cu_pair   = & cuda->shared_data.pair;
-        cu_atom->update_nlocal=1;
-        cu_atom->update_nmax=1;
+  cuda_shared_atom*   cu_atom   = & cuda->shared_data.atom;
+  cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
+  cuda_shared_pair*   cu_pair   = & cuda->shared_data.pair;
+  cu_atom->update_nlocal = 1;
+  cu_atom->update_nmax = 1;
 
-        if(atom->molecular) cuda->shared_data.pair.collect_forces_later = true;
+  if(atom->molecular) cuda->shared_data.pair.collect_forces_later = true;
 
-        cuda->setDomainParams();
+  cuda->setDomainParams();
 
 
 
-        if(cuda->shared_data.me==0)
-        printf("# CUDA: VerletCuda::setup: Allocate memory on device for maximum of %i atoms...\n", atom->nmax);
-        cuda->allocate();
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: VerletCuda::setup: Allocate memory on device for maximum of %i atoms...\n", atom->nmax);
+
+  cuda->allocate();
 
 
 
@@ -378,37 +431,47 @@ void VerletCuda::setup_minimal(int flag)
   // acquire ghosts
   // build neighbor lists
 
-  if (flag) {
-    if (triclinic) domain->x2lamda(atom->nlocal);
+  if(flag) {
+    if(triclinic) domain->x2lamda(atom->nlocal);
+
     domain->pbc();
     domain->reset_box();
     comm->setup();
-    if (neighbor->style) neighbor->setup_bins();
+
+    if(neighbor->style) neighbor->setup_bins();
+
     comm->exchange();
     comm->borders();
-    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+
+    if(triclinic) domain->lamda2x(atom->nlocal + atom->nghost);
+
     cuda->setSystemParams();
     cuda->checkResize();
     neighbor->build();
     neighbor->ncalls = 0;
   }
 
-        if(cuda->shared_data.me==0)
-        printf("# CUDA: VerletCuda::setup: Upload data...\n");
-        cuda->uploadAll();
-    cuda->uploadAllNeighborLists();
-         if(atom->mass)
-         cuda->cu_mass->upload();
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: VerletCuda::setup: Upload data...\n");
 
-         if(cuda->cu_map_array)
-         cuda->cu_map_array->upload();
+  cuda->uploadAll();
+  cuda->uploadAllNeighborLists();
+
+  if(atom->mass)
+    cuda->cu_mass->upload();
+
+  if(cuda->cu_map_array)
+    cuda->cu_map_array->upload();
 
   // compute all forces
 
   ev_set(update->ntimestep);
+
   if(elist_atom) cuda->shared_data.atom.need_eatom = 1;
+
   if(vlist_atom) cuda->shared_data.atom.need_vatom = 1;
-  if(elist_atom||vlist_atom) cuda->checkResize();
+
+  if(elist_atom || vlist_atom) cuda->checkResize();
 
   force_clear();
   cuda->cu_f->download();
@@ -416,85 +479,97 @@ void VerletCuda::setup_minimal(int flag)
   //printf("# Verlet::setup: g f[0] = (%f, %f, %f)\n", atom->f[0][0], atom->f[0][1], atom->f[0][2]);
 
   cuda->cu_mass->upload();
-  MYDBG( printf("# CUDA: VerletCuda::setup: initial force compute\n"); )
+  MYDBG(printf("# CUDA: VerletCuda::setup: initial force compute\n");)
 
-  test_atom(testatom,"pre pair force");
+  test_atom(testatom, "pre pair force");
 
-  if(cuda->shared_data.pair.cudable_force)
-  {
-        cuda->uploadAll();
-        Cuda_Pair_GenerateXType(&cuda->shared_data);
-        if(cuda->cu_v_radius)
-        Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-        if(cuda->cu_omega_rmass)
-        Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+  if(cuda->shared_data.pair.cudable_force) {
+    cuda->uploadAll();
+    Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+    if(cuda->cu_v_radius)
+      Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+    if(cuda->cu_omega_rmass)
+      Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
   }
 
-  if (force->pair) force->pair->compute(eflag,vflag);
+  if(force->pair) force->pair->compute(eflag, vflag);
 
-  if(cuda->shared_data.pair.cudable_force)
-  {
-        if(cuda->shared_data.pair.collect_forces_later)
-        {
-          if(eflag) cuda->cu_eng_vdwl->upload();
-          if(eflag) cuda->cu_eng_coul->upload();
-          if(vflag) cuda->cu_virial->upload();
-      Cuda_Pair_CollectForces(&cuda->shared_data,eflag,vflag);
-          if(eflag) cuda->cu_eng_vdwl->download();
-          if(eflag) cuda->cu_eng_coul->download();
-          if(vflag) cuda->cu_virial->download();
-        }
-        cuda->downloadAll();
+  if(cuda->shared_data.pair.cudable_force) {
+    if(cuda->shared_data.pair.collect_forces_later) {
+      if(eflag) cuda->cu_eng_vdwl->upload();
+
+      if(eflag) cuda->cu_eng_coul->upload();
+
+      if(vflag) cuda->cu_virial->upload();
+
+      Cuda_Pair_CollectForces(&cuda->shared_data, eflag, vflag);
+
+      if(eflag) cuda->cu_eng_vdwl->download();
+
+      if(eflag) cuda->cu_eng_coul->download();
+
+      if(vflag) cuda->cu_virial->download();
+    }
+
+    cuda->downloadAll();
   }
 
-  test_atom(testatom,"post pair force");
+  test_atom(testatom, "post pair force");
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: initial force compute done\n"); )
-    //printf("# Verlet::setup: h f[0] = (%f, %f, %f)\n", atom->f[0][0], atom->f[0][1], atom->f[0][2]);
+  MYDBG(printf("# CUDA: VerletCuda::setup: initial force compute done\n");)
+  //printf("# Verlet::setup: h f[0] = (%f, %f, %f)\n", atom->f[0][0], atom->f[0][1], atom->f[0][2]);
 
-  if (atom->molecular) {
-    if (force->bond) force->bond->compute(eflag,vflag);
-    if (force->angle) force->angle->compute(eflag,vflag);
-    if (force->dihedral) force->dihedral->compute(eflag,vflag);
-    if (force->improper) force->improper->compute(eflag,vflag);
+  if(atom->molecular) {
+    if(force->bond) force->bond->compute(eflag, vflag);
+
+    if(force->angle) force->angle->compute(eflag, vflag);
+
+    if(force->dihedral) force->dihedral->compute(eflag, vflag);
+
+    if(force->improper) force->improper->compute(eflag, vflag);
   }
 
 
-  if(cuda->shared_data.pppm.cudable_force)
-  {
-        cuda->cu_tag ->upload();
-        cuda->cu_type->upload();
-        cuda->cu_x   ->upload();
-        cuda->cu_v   ->upload();
-        cuda->cu_f   ->upload();
-        if(cu_atom->q_flag) cuda->cu_q->upload();
+  if(cuda->shared_data.pppm.cudable_force) {
+    cuda->cu_tag ->upload();
+    cuda->cu_type->upload();
+    cuda->cu_x   ->upload();
+    cuda->cu_v   ->upload();
+    cuda->cu_f   ->upload();
+
+    if(cu_atom->q_flag) cuda->cu_q->upload();
   }
-  if (force->kspace) {
+
+  if(force->kspace) {
     force->kspace->setup();
-    force->kspace->compute(eflag,vflag);
-  }
-  if(cuda->shared_data.pppm.cudable_force)
-  {
-        cuda->cu_f   ->download();
+    force->kspace->compute(eflag, vflag);
   }
 
-  test_atom(testatom,"post kspace");
+  if(cuda->shared_data.pppm.cudable_force) {
+    cuda->cu_f   ->download();
+  }
+
+  test_atom(testatom, "post kspace");
 
   cuda->uploadAll();
-  if (force->newton) comm->reverse_comm();
+
+  if(force->newton) comm->reverse_comm();
+
   cuda->downloadAll();
 
-  test_atom(testatom,"post reverse comm");
+  test_atom(testatom, "post reverse comm");
 
- if(cuda->shared_data.me==0)
-  printf("# CUDA: Total Device Memory useage post setup: %lf MB\n",1.0*CudaWrapper_CheckMemUseage()/1024/1024);
+  if(cuda->shared_data.me == 0)
+    printf("# CUDA: Total Device Memory useage post setup: %lf MB\n", 1.0 * CudaWrapper_CheckMemUseage() / 1024 / 1024);
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: call modify setup\n"); )
+  MYDBG(printf("# CUDA: VerletCuda::setup: call modify setup\n");)
   modify->setup(vflag);
 
-  MYDBG( printf("# CUDA: VerletCuda::setup: done\n"); )
-  cuda->finished_setup=true;
-  cuda->oncpu=false;
+  MYDBG(printf("# CUDA: VerletCuda::setup: done\n");)
+  cuda->finished_setup = true;
+  cuda->oncpu = false;
 }
 
 //#define TESTATOM
@@ -504,8 +579,8 @@ void VerletCuda::setup_minimal(int flag)
 
 void VerletCuda::run(int n)
 {
-  dotestatom=cuda->dotestatom;
-  int testatom=cuda->testatom;//48267;
+  dotestatom = cuda->dotestatom;
+  int testatom = cuda->testatom; //48267;
 
 
   timespec starttime;
@@ -515,16 +590,16 @@ void VerletCuda::run(int n)
 
   cuda->setTimingsZero();
 
-  static double testtime=0.0;
-//                                clock_gettime(CLOCK_REALTIME,&starttime);
-//                                  clock_gettime(CLOCK_REALTIME,&endtime);
-//                                testtime+=endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-//                                 printf("Time: %lf\n",testtime);*/
+  static double testtime = 0.0;
+  //                                clock_gettime(CLOCK_REALTIME,&starttime);
+  //                                  clock_gettime(CLOCK_REALTIME,&endtime);
+  //                                testtime+=endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
+  //                                 printf("Time: %lf\n",testtime);*/
 
 
   cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
 
-  int nflag,ntimestep,sortflag;
+  int nflag, ntimestep, sortflag;
 
   int n_initial_integrate = modify_cuda->n_initial_integrate;
   int n_post_integrate = modify_cuda->n_post_integrate;
@@ -535,463 +610,502 @@ void VerletCuda::run(int n)
   int n_post_force = modify_cuda->n_post_force;
   int n_end_of_step = modify_cuda->n_end_of_step;
   MYDBG(printf("# CUDA: Fixes: i_int: %i p_int: %i f_int: %i pr_exc: %i pr_neigh: %i pr_f: %i p_f: %i eos: %i\n",
-        n_initial_integrate,n_post_integrate,n_final_integrate,n_pre_exchange,n_pre_neighbor,n_pre_force,n_post_force,n_end_of_step);)
+               n_initial_integrate, n_post_integrate, n_final_integrate, n_pre_exchange, n_pre_neighbor, n_pre_force, n_post_force, n_end_of_step);)
 
-  if (atom->sortfreq > 0) sortflag = 1;
+  if(atom->sortfreq > 0) sortflag = 1;
   else sortflag = 0;
 
 
-        if(cuda->shared_data.me==0)
-        {
-          if((not cuda->shared_data.pair.cudable_force)&&(force->pair))
-                  error->warning(FLERR,"# CUDA: You asked for a Verlet integration using Cuda, "
-                                     "but selected a pair force which has not yet been ported to Cuda");
-          if((not cuda->shared_data.pppm.cudable_force)&&(force->kspace))
-                  error->warning(FLERR,"# CUDA: You asked for a Verlet integration using Cuda, "
-                                                 "but selected a kspace force which has not yet been ported to Cuda");
-      if(modify_cuda->n_post_integrate_host+modify_cuda->n_pre_exchange_host+modify_cuda->n_pre_neighbor_host+modify_cuda->n_pre_force_host+modify_cuda->n_post_force_host+modify_cuda->n_end_of_step_host+modify_cuda->n_initial_integrate_host+modify_cuda->n_final_integrate_host)
-                  error->warning(FLERR,"# CUDA: You asked for a Verlet integration using Cuda, "
-                                                 "but several fixes have not yet been ported to Cuda.\n"
-                                                 "This can cause a severe speed penalty due to frequent data synchronization between host and GPU.");
-          if(atom->firstgroupname)
-                  error->warning(FLERR,"Warning: firstgroupname is used, this will cause additional data transfers.");
-        }
-    cuda->uploadAll();
+  if(cuda->shared_data.me == 0) {
+    if((not cuda->shared_data.pair.cudable_force) && (force->pair))
+      error->warning(FLERR, "# CUDA: You asked for a Verlet integration using Cuda, "
+                     "but selected a pair force which has not yet been ported to Cuda");
 
-  if(cuda->neighbor_decide_by_integrator && cuda->cu_xhold)
-  {
-           const int n=cuda->shared_data.atom.maxhold;
-          CudaWrapper_CopyData(cuda->cu_xhold->dev_data(),cuda->cu_x->dev_data(),n*sizeof(X_FLOAT));
-          CudaWrapper_CopyData((void*) &((X_FLOAT*)cuda->cu_xhold->dev_data())[n],(void*) &((X_FLOAT*)cuda->cu_x->dev_data())[atom->nmax],n*sizeof(X_FLOAT));
-          CudaWrapper_CopyData((void*) &((X_FLOAT*)cuda->cu_xhold->dev_data())[2*n],(void*) &((X_FLOAT*)cuda->cu_x->dev_data())[2*atom->nmax],n*sizeof(X_FLOAT));
+    if((not cuda->shared_data.pppm.cudable_force) && (force->kspace))
+      error->warning(FLERR, "# CUDA: You asked for a Verlet integration using Cuda, "
+                     "but selected a kspace force which has not yet been ported to Cuda");
+
+    if(modify_cuda->n_post_integrate_host + modify_cuda->n_pre_exchange_host + modify_cuda->n_pre_neighbor_host + modify_cuda->n_pre_force_host + modify_cuda->n_post_force_host + modify_cuda->n_end_of_step_host + modify_cuda->n_initial_integrate_host + modify_cuda->n_final_integrate_host)
+      error->warning(FLERR, "# CUDA: You asked for a Verlet integration using Cuda, "
+                     "but several fixes have not yet been ported to Cuda.\n"
+                     "This can cause a severe speed penalty due to frequent data synchronization between host and GPU.");
+
+    if(atom->firstgroupname)
+      error->warning(FLERR, "Warning: firstgroupname is used, this will cause additional data transfers.");
   }
 
-  cuda->shared_data.atom.reneigh_flag=0;
-  cuda->shared_data.atom.update_nlocal=1;
-  cuda->shared_data.atom.update_nmax=1;
-  cuda->shared_data.atom.update_neigh=1;
-  cuda->shared_data.domain.update=1;
-  cuda->shared_data.buffer_new=1;
-  cuda->uploadtime=0;
-  cuda->downloadtime=0;
-  int firstreneigh=1;
-
-                for(int i = 0; i < n; i++)
-                {
-                        if(atom->nlocal==0)
-                                error->warning(FLERR,"# CUDA: There are currently no atoms on one of the MPI processes. This is currently prone to encountering errors with USER-CUDA package. Please use the 'processors' keyword to use a more balanced processor layout.");
-                        ntimestep = ++update->ntimestep;
-                        ev_set(ntimestep);
-
-                        // initial time integration
-
-                        test_atom(testatom,"Pre initial");
-
-                        MYDBG( printf("# CUDA VerletCuda::iterate: before initial_integrate\n"); )
-
-                         modify->initial_integrate(vflag);
-
-                        MYDBG( printf("# CUDA VerletCuda::iterate: after initial_integrate\n"); )
-
-                        if(n_post_integrate) modify->post_integrate();
-
-
-
-                        // regular communication vs neighbor list rebuild
-
-                        test_atom(testatom,"Pre Exchange");
-
-                        MYDBG( printf("# CUDA VerletCuda::iterate: before neighbor decide\n"); )
-                        nflag = neighbor->decide();
-                        if(nflag == 0)
-                        {
-                                MYDBG( printf("# CUDA VerletCuda::iterate: communicate\n"); )
-                                timer->stamp();
-
-                            if((not (eflag||vflag))&&(cuda->shared_data.overlap_comm))
-                            {
-                                  //overlap forward communication of ghost atom positions with inner force calculation (interactions between local atoms)
-                              //build communication buffers
-                        //      printf("Pre forward_comm(1)\n");
-                              clock_gettime(CLOCK_REALTIME,&starttotal);
-                                   cuda->shared_data.atom.reneigh_flag=0;
-                                  clock_gettime(CLOCK_REALTIME,&starttime);
-                                   timer->stamp();
-                                  comm->forward_comm(1);
-                                   timer->stamp(TIME_COMM);
-                                  clock_gettime(CLOCK_REALTIME,&endtime);
-                                  cuda->shared_data.cuda_timings.comm_forward_total+=
-                                                 endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-
-                              //prepare force calculation
-                         //     printf("Pre force_clear\n");
-                              force_clear();
-                         //     printf("Pre Generate XType\n");
-                                  Cuda_Pair_GenerateXType(&cuda->shared_data);
-                                  if(cuda->cu_v_radius)
-                                    Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-                                  if(cuda->cu_omega_rmass)
-                                    Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-
-                          //start force calculation asynchronus
-                              cuda->shared_data.comm.comm_phase=1;
-                          force->pair->compute(eflag, vflag);
-                              timer->stamp(TIME_PAIR);
-                  //CudaWrapper_Sync();
-
-                                  //download comm buffers from GPU, perform MPI communication and upload buffers again
-                                  clock_gettime(CLOCK_REALTIME,&starttime);
-                                  comm->forward_comm(2);
-                                   clock_gettime(CLOCK_REALTIME,&endtime);
-                                  cuda->shared_data.cuda_timings.comm_forward_total+=
-                                                 endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-                                   timer->stamp(TIME_COMM);
-
-                                   //wait for force calculation
-                                  CudaWrapper_Sync();
-                                  timer->stamp(TIME_PAIR);
-
-                                  //unpack communication buffers
-                                  clock_gettime(CLOCK_REALTIME,&starttime);
-                                  comm->forward_comm(3);
-                                  clock_gettime(CLOCK_REALTIME,&endtime);
-                                  cuda->shared_data.cuda_timings.comm_forward_total+=
-                                                 endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-
-                                   timer->stamp(TIME_COMM);
-                                  MYDBG( printf("# CUDA VerletCuda::iterate: communicate done\n"); )
-                                  cuda->shared_data.cuda_timings.test1+=
-                                                 endtotal.tv_sec-starttotal.tv_sec+1.0*(endtotal.tv_nsec-starttotal.tv_nsec)/1000000000;
-                            }
-                            else
-                            {
-                                    //perform standard forward communication
-                                  clock_gettime(CLOCK_REALTIME,&starttime);
-                                  comm->forward_comm();
-                                  clock_gettime(CLOCK_REALTIME,&endtime);
-                                  cuda->shared_data.cuda_timings.comm_forward_total+=
-                                         endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-                                   timer->stamp(TIME_COMM);
-                                  MYDBG( printf("# CUDA VerletCuda::iterate: communicate done\n"); )
-                            }
-                        }
-                        else
-                        {
-                                 int nlocalold=cuda->shared_data.atom.nlocal;
-                                 if(firstreneigh)
-                                 {
-                                   cuda->shared_data.atom.update_nlocal=1;
-                                  cuda->shared_data.atom.update_nmax=1;
-                                   firstreneigh=0;
-                                 }
-                                 cuda->shared_data.buffer_new=1;
-                                MYDBG( printf("# CUDA VerletCuda::iterate: neighbor\n"); )
-                                 cuda->setDomainParams();
-                                if(n_pre_exchange) modify->pre_exchange();
-                                if(atom->nlocal!=cuda->shared_data.atom.nlocal) //did someone add atoms during pre_exchange?
-                                {
-                                        cuda->checkResize();
-                                        cuda->uploadAll();
-                                }
-
-                                //check domain changes
-                                if(domain->triclinic) domain->x2lamda(atom->nlocal);
-                                MYDBG( printf("# CUDA VerletCuda::iterate: neighbor pbc\n"); )
-                                domain->pbc();
-                                if(domain->box_change)
-                                {
-                                        domain->reset_box();
-                                        comm->setup();
-                                        if (neighbor->style) neighbor->setup_bins();
-
-                                }
-                                timer->stamp();
-                                MYDBG( printf("# CUDA VerletCuda::iterate: neighbor exchange\n"); )
-
-                                //perform exchange of local atoms
-                                clock_gettime(CLOCK_REALTIME,&starttime);
-                                comm->exchange();
-                                clock_gettime(CLOCK_REALTIME,&endtime);
-
-                                //special and nspecial fields of the atom data are not currently transfered via the GPU buffer might be changed in the future
-                                if(comm->nprocs>1)
-                                {
-                                  clock_gettime(CLOCK_REALTIME,&starttime);
-                                  if(atom->special)
-                                        cuda->cu_special->upload();
-                                  if(atom->nspecial)
-                                        cuda->cu_nspecial->upload();
-                                  clock_gettime(CLOCK_REALTIME,&endtime);
-                                  cuda->shared_data.cuda_timings.test1+=
-                                           endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-                                }
-
-                                cuda->shared_data.cuda_timings.comm_exchange_total+=
-                                         endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-
-                                 if(nlocalold!=cuda->shared_data.atom.nlocal) cuda->shared_data.atom.update_nlocal=2;
-
-                                //sort atoms
-                              if (sortflag && ntimestep >= atom->nextsort) atom->sort();
-                                MYDBG( printf("# CUDA VerletCuda::iterate: neighbor borders\n"); )
-
-                                //generate ghost atom lists, and transfer ghost atom data
-                                clock_gettime(CLOCK_REALTIME,&starttime);
-                                comm->borders();
-                                clock_gettime(CLOCK_REALTIME,&endtime);
-                                cuda->shared_data.cuda_timings.comm_border_total+=
-                                         endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-
-                                clock_gettime(CLOCK_REALTIME,&starttime);
-                                //atom index maps are generated on CPU, and need to be transfered to GPU if they are used
-                                if(cuda->cu_map_array)
-                                  cuda->cu_map_array->upload();
-
-
-                                if(domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-
-                                if(n_pre_neighbor) modify->pre_neighbor();
-
-                                  cuda->shared_data.buffer_new=2;
-                                  if(atom->molecular) cuda->cu_molecule->download();
-                                MYDBG( printf("# CUDA VerletCuda::iterate: neighbor build\n"); )
-                              timer->stamp(TIME_COMM);
-                                clock_gettime(CLOCK_REALTIME,&endtime);
-                                cuda->shared_data.cuda_timings.test2+=
-                                         endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-
-                          //rebuild neighbor list
-                          test_atom(testatom,"Pre Neighbor");
-                                neighbor->build();
-                          timer->stamp(TIME_NEIGHBOR);
-                                MYDBG( printf("# CUDA VerletCuda::iterate: neighbor done\n"); )
-
-                                //if bonded interactions are used (in this case collect_forces_later is true), transfer data which only changes upon exchange/border routines from GPU to CPU
-                                if(cuda->shared_data.pair.collect_forces_later)
-                                {
-                                        if(cuda->cu_molecule) cuda->cu_molecule->download();
-                                        cuda->cu_tag->download();
-                                        cuda->cu_type->download();
-                                        cuda->cu_mask->download();
-                                   if(cuda->cu_q) cuda->cu_q->download();
-                                }
-                                cuda->shared_data.comm.comm_phase=3;
-                        }
-
-                        test_atom(testatom,"Post Exchange");
-
-                        // force computations
-
-                        //only do force_clear if it has not been done during overlap of communication with local interactions
-                        if(not((not (eflag||vflag))&&(cuda->shared_data.overlap_comm)&&(cuda->shared_data.comm.comm_phase<3)))
-                        force_clear();
-
-                        if(n_pre_force) modify->pre_force(vflag);
-
-                        timer->stamp();
-
-                          //if overlap of bonded interactions with nonbonded interactions takes place, download forces and positions
-         /*            if(cuda->shared_data.pair.collect_forces_later)
-                    {
-                      cuda->cu_x->downloadAsync(2);
-                      cuda->cu_f->downloadAsync(2);
-                    }*/
-
-                        if(force->pair)
-                        {
-                                 if((not (eflag||vflag))&&(cuda->shared_data.overlap_comm)&&(cuda->shared_data.comm.comm_phase<3)&&cuda->shared_data.pair.cudable_force)
-                                {
-                                  //second part of force calculations in case of overlaping it with commuincation. Only interactions between local and ghost atoms are done now
-                                  //regenerate data layout for force computations, its actually only needed for the ghost atoms
-                                  cuda->shared_data.comm.comm_phase=2;
-
-                                timespec atime1,atime2;
-                                    clock_gettime(CLOCK_REALTIME,&atime1);
-
-                                   Cuda_Pair_GenerateXType(&cuda->shared_data);
-                                  if(cuda->cu_v_radius)
-                                    Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-                                  if(cuda->cu_omega_rmass)
-                                    Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-
-                                    clock_gettime(CLOCK_REALTIME,&atime2);
-                                    cuda->shared_data.cuda_timings.pair_xtype_conversion+=
-                                atime2.tv_sec-atime1.tv_sec+1.0*(atime2.tv_nsec-atime1.tv_nsec)/1000000000;
-                                  force->pair->compute(eflag, vflag);
-
-                                }
-                                else
-                                {
-                                  //calculate complete pair interactions
-                               if(not cuda->shared_data.pair.cudable_force) cuda->downloadAll();
-                                  else
-                                  {
-                                    //regenerate data layout for force computations, its actually only needed for the ghost atoms
-                                  timespec atime1,atime2;
-                                      clock_gettime(CLOCK_REALTIME,&atime1);
-
-                                    Cuda_Pair_GenerateXType(&cuda->shared_data);
-                                    if(cuda->cu_v_radius)
-                                      Cuda_Pair_GenerateVRadius(&cuda->shared_data);
-                                    if(cuda->cu_omega_rmass)
-                                      Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
-
-                                      clock_gettime(CLOCK_REALTIME,&atime2);
-                                      cuda->shared_data.cuda_timings.pair_xtype_conversion+=
-                                        atime2.tv_sec-atime1.tv_sec+1.0*(atime2.tv_nsec-atime1.tv_nsec)/1000000000;
-                                  }
-                                  cuda->shared_data.comm.comm_phase=0;
-                                  force->pair->compute(eflag, vflag);
-                                }
-
-                             if(not cuda->shared_data.pair.cudable_force) cuda->uploadAll();
-
-                             //wait for force calculation in case of not using overlap with bonded interactions
-                             if(not cuda->shared_data.pair.collect_forces_later)
-                                   CudaWrapper_Sync();
-
-                                timer->stamp(TIME_PAIR);
-                        }
-
-                           //calculate bonded interactions
-                    if(atom->molecular)
-                        {
-                  cuda->cu_x->downloadAsync(2);
-                      if(n_pre_force==0) Verlet::force_clear();
-                      else  cuda->cu_f->downloadAsync(2);
-
-                          timer->stamp(TIME_PAIR);
-
-                          test_atom(testatom,"pre bond force");
-                          if(force->bond) force->bond->compute(eflag, vflag);
-                          if(force->angle) force->angle->compute(eflag, vflag);
-                          if(force->dihedral) force->dihedral->compute(eflag, vflag);
-                          if(force->improper) force->improper->compute(eflag, vflag);
-                          timer->stamp(TIME_BOND);
-                    }
-
-                   //collect forces in case pair force and bonded interactions were overlapped, and either no KSPACE or a GPU KSPACE style is used
-                       if(cuda->shared_data.pair.collect_forces_later&&cuda->shared_data.pair.cudable_force&&(not (force->kspace&&(not cuda->shared_data.pppm.cudable_force))))
-                       {
-                      clock_gettime(CLOCK_REALTIME,&starttime);
-                      cuda->cu_f->uploadAsync(2);
-
-                        test_atom(testatom,"post molecular force");
-
-
-                   if(eflag) cuda->cu_eng_vdwl->upload();
-                  if(eflag) cuda->cu_eng_coul->upload();
-                  if(vflag) cuda->cu_virial->upload();
-              Cuda_Pair_CollectForces(&cuda->shared_data,eflag,vflag);
-                  if(eflag) cuda->cu_eng_vdwl->download();
-                  if(eflag) cuda->cu_eng_coul->download();
-                  if(vflag) cuda->cu_virial->download();
-                      timer->stamp(TIME_PAIR);
-
-                          clock_gettime(CLOCK_REALTIME,&endtime);
-                          cuda->shared_data.cuda_timings.pair_force_collection+=
-                                         endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-                       }
-
-                    //compute kspace force
-                           if(force->kspace)
-                           {
-                          if((not cuda->shared_data.pppm.cudable_force) && (not cuda->shared_data.pair.collect_forces_later))
-                                cuda->downloadAll();
-                          if((not cuda->shared_data.pppm.cudable_force) && (cuda->shared_data.pair.collect_forces_later) && (not atom->molecular))
-                          {
-                    cuda->cu_x->downloadAsync(2);
-                        if(n_pre_force==0) Verlet::force_clear();
-                        else  cuda->cu_f->downloadAsync(2);
-
-                            timer->stamp(TIME_PAIR);
-                          }
-
-                          force->kspace->compute(eflag,vflag);
-                          if((not cuda->shared_data.pppm.cudable_force) && (not cuda->shared_data.pair.collect_forces_later))
-                                cuda->uploadAll();
-                          timer->stamp(TIME_KSPACE);
-                           }
-
-                        //collect forces in case pair forces and kspace was overlaped
-                       if(cuda->shared_data.pair.collect_forces_later&&cuda->shared_data.pair.cudable_force&&((force->kspace&&(not cuda->shared_data.pppm.cudable_force))))
-                       {
-                      cuda->cu_f->uploadAsync(2);
-
-                          clock_gettime(CLOCK_REALTIME,&starttime);
-
-                  if(eflag) cuda->cu_eng_vdwl->upload();
-                  if(eflag) cuda->cu_eng_coul->upload();
-                        if(vflag) cuda->cu_virial->upload();
-                    Cuda_Pair_CollectForces(&cuda->shared_data,eflag,vflag);
-                        if(eflag) cuda->cu_eng_vdwl->download();
-                        if(eflag) cuda->cu_eng_coul->download();
-                        if(vflag) cuda->cu_virial->download();
-                            timer->stamp(TIME_PAIR);
-
-                          clock_gettime(CLOCK_REALTIME,&endtime);
-                            cuda->shared_data.cuda_timings.pair_force_collection+=
-                                         endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-                    }
-
-                        //send forces on ghost atoms back to other GPU: THIS SHOULD NEVER HAPPEN
-                        if(force->newton)
-                        {
-                          comm->reverse_comm();
-                          timer->stamp(TIME_COMM);
-                        }
-                       test_atom(testatom,"post force");
-                        // force modifications, final time integration, diagnostics
-
-                        if(n_post_force) modify->post_force(vflag);
-
-                        test_atom(testatom,"pre final");
-
-                        modify->final_integrate();
-
-                        test_atom(testatom,"post final");
-
-                        if(n_end_of_step) modify->end_of_step();
-
-                        // all output
-
-                        test_atom(testatom,"pre output");
-
-                        if(ntimestep == output->next)
-                        {
-                          if(not output->thermo->cudable)
-                          cuda->downloadAll();
-                          timer->stamp();
-                          output->write(ntimestep);
-                          timer->stamp(TIME_OUTPUT);
-                        }
-
-
-                        test_atom(testatom,"post output");
-
-                        if(cuda->shared_data.atom.update_nlocal>0)
-                          cuda->shared_data.atom.update_nlocal--;
-                  if(cuda->shared_data.atom.update_nmax>0)
-                    cuda->shared_data.atom.update_nmax--;
-      if(cuda->shared_data.atom.update_neigh>0)
-        cuda->shared_data.atom.update_neigh--;
-                  if(cuda->shared_data.domain.update>0)
-                          cuda->shared_data.domain.update--;
-                  if(cuda->shared_data.buffer_new>0)
-                          cuda->shared_data.buffer_new--;
-            cuda->shared_data.atom.reneigh_flag=0;
-                }
-
-
-                  cuda->downloadAll();
-                 cuda->downloadAllNeighborLists();
-                  cuda->shared_data.atom.update_nlocal=1;
-                  cuda->shared_data.atom.update_nmax=1;
-      cuda->shared_data.atom.update_neigh=1;
-                  cuda->shared_data.buffer_new=1;
-                  cuda->shared_data.domain.update=1;
-                  cuda->oncpu = true;
-                  cuda->finished_run = true;
+  cuda->uploadAll();
+
+  if(cuda->neighbor_decide_by_integrator && cuda->cu_xhold) {
+    const int n = cuda->shared_data.atom.maxhold;
+    CudaWrapper_CopyData(cuda->cu_xhold->dev_data(), cuda->cu_x->dev_data(), n * sizeof(X_FLOAT));
+    CudaWrapper_CopyData((void*) & ((X_FLOAT*)cuda->cu_xhold->dev_data())[n], (void*) & ((X_FLOAT*)cuda->cu_x->dev_data())[atom->nmax], n * sizeof(X_FLOAT));
+    CudaWrapper_CopyData((void*) & ((X_FLOAT*)cuda->cu_xhold->dev_data())[2 * n], (void*) & ((X_FLOAT*)cuda->cu_x->dev_data())[2 * atom->nmax], n * sizeof(X_FLOAT));
+  }
+
+  cuda->shared_data.atom.reneigh_flag = 0;
+  cuda->shared_data.atom.update_nlocal = 1;
+  cuda->shared_data.atom.update_nmax = 1;
+  cuda->shared_data.atom.update_neigh = 1;
+  cuda->shared_data.domain.update = 1;
+  cuda->shared_data.buffer_new = 1;
+  cuda->uploadtime = 0;
+  cuda->downloadtime = 0;
+  int firstreneigh = 1;
+
+  for(int i = 0; i < n; i++) {
+    if(atom->nlocal == 0)
+      error->warning(FLERR, "# CUDA: There are currently no atoms on one of the MPI processes. This is currently prone to encountering errors with USER-CUDA package. Please use the 'processors' keyword to use a more balanced processor layout.");
+
+    ntimestep = ++update->ntimestep;
+    ev_set(ntimestep);
+
+    // initial time integration
+
+    test_atom(testatom, "Pre initial");
+
+    MYDBG(printf("# CUDA VerletCuda::iterate: before initial_integrate\n");)
+
+    modify->initial_integrate(vflag);
+
+    MYDBG(printf("# CUDA VerletCuda::iterate: after initial_integrate\n");)
+
+    if(n_post_integrate) modify->post_integrate();
+
+
+
+    // regular communication vs neighbor list rebuild
+
+    test_atom(testatom, "Pre Exchange");
+
+    MYDBG(printf("# CUDA VerletCuda::iterate: before neighbor decide\n");)
+    nflag = neighbor->decide();
+
+    if(nflag == 0) {
+      MYDBG(printf("# CUDA VerletCuda::iterate: communicate\n");)
+      timer->stamp();
+
+      if((not(eflag || vflag)) && (cuda->shared_data.overlap_comm)) {
+        //overlap forward communication of ghost atom positions with inner force calculation (interactions between local atoms)
+        //build communication buffers
+        //      printf("Pre forward_comm(1)\n");
+        clock_gettime(CLOCK_REALTIME, &starttotal);
+        cuda->shared_data.atom.reneigh_flag = 0;
+        clock_gettime(CLOCK_REALTIME, &starttime);
+        timer->stamp();
+        comm->forward_comm(1);
+        timer->stamp(TIME_COMM);
+        clock_gettime(CLOCK_REALTIME, &endtime);
+        cuda->shared_data.cuda_timings.comm_forward_total +=
+          endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+
+        //prepare force calculation
+        //     printf("Pre force_clear\n");
+        force_clear();
+        //     printf("Pre Generate XType\n");
+        Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+        if(cuda->cu_v_radius)
+          Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+        if(cuda->cu_omega_rmass)
+          Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+
+        //start force calculation asynchronus
+        cuda->shared_data.comm.comm_phase = 1;
+        force->pair->compute(eflag, vflag);
+        timer->stamp(TIME_PAIR);
+        //CudaWrapper_Sync();
+
+        //download comm buffers from GPU, perform MPI communication and upload buffers again
+        clock_gettime(CLOCK_REALTIME, &starttime);
+        comm->forward_comm(2);
+        clock_gettime(CLOCK_REALTIME, &endtime);
+        cuda->shared_data.cuda_timings.comm_forward_total +=
+          endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+        timer->stamp(TIME_COMM);
+
+        //wait for force calculation
+        CudaWrapper_Sync();
+        timer->stamp(TIME_PAIR);
+
+        //unpack communication buffers
+        clock_gettime(CLOCK_REALTIME, &starttime);
+        comm->forward_comm(3);
+        clock_gettime(CLOCK_REALTIME, &endtime);
+        cuda->shared_data.cuda_timings.comm_forward_total +=
+          endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+
+        timer->stamp(TIME_COMM);
+        MYDBG(printf("# CUDA VerletCuda::iterate: communicate done\n");)
+        cuda->shared_data.cuda_timings.test1 +=
+          endtotal.tv_sec - starttotal.tv_sec + 1.0 * (endtotal.tv_nsec - starttotal.tv_nsec) / 1000000000;
+      } else {
+        //perform standard forward communication
+        clock_gettime(CLOCK_REALTIME, &starttime);
+        comm->forward_comm();
+        clock_gettime(CLOCK_REALTIME, &endtime);
+        cuda->shared_data.cuda_timings.comm_forward_total +=
+          endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+        timer->stamp(TIME_COMM);
+        MYDBG(printf("# CUDA VerletCuda::iterate: communicate done\n");)
+      }
+    } else {
+      int nlocalold = cuda->shared_data.atom.nlocal;
+
+      if(firstreneigh) {
+        cuda->shared_data.atom.update_nlocal = 1;
+        cuda->shared_data.atom.update_nmax = 1;
+        firstreneigh = 0;
+      }
+
+      cuda->shared_data.buffer_new = 1;
+      MYDBG(printf("# CUDA VerletCuda::iterate: neighbor\n");)
+      cuda->setDomainParams();
+
+      if(n_pre_exchange) modify->pre_exchange();
+
+      if(atom->nlocal != cuda->shared_data.atom.nlocal) { //did someone add atoms during pre_exchange?
+        cuda->checkResize();
+        cuda->uploadAll();
+      }
+
+      //check domain changes
+      if(domain->triclinic) domain->x2lamda(atom->nlocal);
+
+      MYDBG(printf("# CUDA VerletCuda::iterate: neighbor pbc\n");)
+      domain->pbc();
+
+      if(domain->box_change) {
+        domain->reset_box();
+        comm->setup();
+
+        if(neighbor->style) neighbor->setup_bins();
+
+      }
+
+      timer->stamp();
+      MYDBG(printf("# CUDA VerletCuda::iterate: neighbor exchange\n");)
+
+      //perform exchange of local atoms
+      clock_gettime(CLOCK_REALTIME, &starttime);
+      comm->exchange();
+      clock_gettime(CLOCK_REALTIME, &endtime);
+
+      //special and nspecial fields of the atom data are not currently transfered via the GPU buffer might be changed in the future
+      if(comm->nprocs > 1) {
+        clock_gettime(CLOCK_REALTIME, &starttime);
+
+        if(atom->special)
+          cuda->cu_special->upload();
+
+        if(atom->nspecial)
+          cuda->cu_nspecial->upload();
+
+        clock_gettime(CLOCK_REALTIME, &endtime);
+        cuda->shared_data.cuda_timings.test1 +=
+          endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+      }
+
+      cuda->shared_data.cuda_timings.comm_exchange_total +=
+        endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+
+      if(nlocalold != cuda->shared_data.atom.nlocal) cuda->shared_data.atom.update_nlocal = 2;
+
+      //sort atoms
+      if(sortflag && ntimestep >= atom->nextsort) atom->sort();
+
+      MYDBG(printf("# CUDA VerletCuda::iterate: neighbor borders\n");)
+
+      //generate ghost atom lists, and transfer ghost atom data
+      clock_gettime(CLOCK_REALTIME, &starttime);
+      comm->borders();
+      clock_gettime(CLOCK_REALTIME, &endtime);
+      cuda->shared_data.cuda_timings.comm_border_total +=
+        endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+
+      clock_gettime(CLOCK_REALTIME, &starttime);
+
+      //atom index maps are generated on CPU, and need to be transfered to GPU if they are used
+      if(cuda->cu_map_array)
+        cuda->cu_map_array->upload();
+
+
+      if(domain->triclinic) domain->lamda2x(atom->nlocal + atom->nghost);
+
+      if(n_pre_neighbor) modify->pre_neighbor();
+
+      cuda->shared_data.buffer_new = 2;
+
+      if(atom->molecular) {
+        cuda->cu_molecule->download();
+        cuda->cu_x->download();
+      }
+
+      MYDBG(printf("# CUDA VerletCuda::iterate: neighbor build\n");)
+      timer->stamp(TIME_COMM);
+      clock_gettime(CLOCK_REALTIME, &endtime);
+      cuda->shared_data.cuda_timings.test2 +=
+        endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+
+      //rebuild neighbor list
+      test_atom(testatom, "Pre Neighbor");
+      neighbor->build();
+      timer->stamp(TIME_NEIGHBOR);
+      MYDBG(printf("# CUDA VerletCuda::iterate: neighbor done\n");)
+
+      //if bonded interactions are used (in this case collect_forces_later is true), transfer data which only changes upon exchange/border routines from GPU to CPU
+      if(cuda->shared_data.pair.collect_forces_later) {
+        if(cuda->cu_molecule) cuda->cu_molecule->download();
+
+        cuda->cu_tag->download();
+        cuda->cu_type->download();
+        cuda->cu_mask->download();
+
+        if(cuda->cu_q) cuda->cu_q->download();
+      }
+
+      cuda->shared_data.comm.comm_phase = 3;
+    }
+
+    test_atom(testatom, "Post Exchange");
+
+    // force computations
+
+    //only do force_clear if it has not been done during overlap of communication with local interactions
+    if(not((not(eflag || vflag)) && (cuda->shared_data.overlap_comm) && (cuda->shared_data.comm.comm_phase < 3)))
+      force_clear();
+
+    if(n_pre_force) modify->pre_force(vflag);
+
+    timer->stamp();
+
+    //if overlap of bonded interactions with nonbonded interactions takes place, download forces and positions
+    /*            if(cuda->shared_data.pair.collect_forces_later)
+               {
+                 cuda->cu_x->downloadAsync(2);
+                 cuda->cu_f->downloadAsync(2);
+               }*/
+
+    if(force->pair) {
+      if((not(eflag || vflag)) && (cuda->shared_data.overlap_comm) && (cuda->shared_data.comm.comm_phase < 3) && cuda->shared_data.pair.cudable_force) {
+        //second part of force calculations in case of overlaping it with commuincation. Only interactions between local and ghost atoms are done now
+        //regenerate data layout for force computations, its actually only needed for the ghost atoms
+        cuda->shared_data.comm.comm_phase = 2;
+
+        timespec atime1, atime2;
+        clock_gettime(CLOCK_REALTIME, &atime1);
+
+        Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+        if(cuda->cu_v_radius)
+          Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+        if(cuda->cu_omega_rmass)
+          Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+
+        clock_gettime(CLOCK_REALTIME, &atime2);
+        cuda->shared_data.cuda_timings.pair_xtype_conversion +=
+          atime2.tv_sec - atime1.tv_sec + 1.0 * (atime2.tv_nsec - atime1.tv_nsec) / 1000000000;
+        force->pair->compute(eflag, vflag);
+
+      } else {
+        //calculate complete pair interactions
+        if(not cuda->shared_data.pair.cudable_force) cuda->downloadAll();
+        else {
+          //regenerate data layout for force computations, its actually only needed for the ghost atoms
+          timespec atime1, atime2;
+          clock_gettime(CLOCK_REALTIME, &atime1);
+
+          Cuda_Pair_GenerateXType(&cuda->shared_data);
+
+          if(cuda->cu_v_radius)
+            Cuda_Pair_GenerateVRadius(&cuda->shared_data);
+
+          if(cuda->cu_omega_rmass)
+            Cuda_Pair_GenerateOmegaRmass(&cuda->shared_data);
+
+          clock_gettime(CLOCK_REALTIME, &atime2);
+          cuda->shared_data.cuda_timings.pair_xtype_conversion +=
+            atime2.tv_sec - atime1.tv_sec + 1.0 * (atime2.tv_nsec - atime1.tv_nsec) / 1000000000;
+        }
+
+        cuda->shared_data.comm.comm_phase = 0;
+        force->pair->compute(eflag, vflag);
+      }
+
+      if(not cuda->shared_data.pair.cudable_force) cuda->uploadAll();
+
+      //wait for force calculation in case of not using overlap with bonded interactions
+      if(not cuda->shared_data.pair.collect_forces_later)
+        CudaWrapper_Sync();
+
+      timer->stamp(TIME_PAIR);
+    }
+
+    //calculate bonded interactions
+    if(atom->molecular) {
+      cuda->cu_x->downloadAsync(2);
+
+      if(n_pre_force == 0) Verlet::force_clear();
+      else  cuda->cu_f->downloadAsync(2);
+
+      timer->stamp(TIME_PAIR);
+
+      test_atom(testatom, "pre bond force");
+
+      if(force->bond) force->bond->compute(eflag, vflag);
+
+      if(force->angle) force->angle->compute(eflag, vflag);
+
+      if(force->dihedral) force->dihedral->compute(eflag, vflag);
+
+      if(force->improper) force->improper->compute(eflag, vflag);
+
+      timer->stamp(TIME_BOND);
+    }
+
+    //collect forces in case pair force and bonded interactions were overlapped, and either no KSPACE or a GPU KSPACE style is used
+    if(cuda->shared_data.pair.collect_forces_later && cuda->shared_data.pair.cudable_force && (not(force->kspace && (not cuda->shared_data.pppm.cudable_force)))) {
+      clock_gettime(CLOCK_REALTIME, &starttime);
+      cuda->cu_f->uploadAsync(2);
+
+      test_atom(testatom, "post molecular force");
+
+
+      if(eflag) cuda->cu_eng_vdwl->upload();
+
+      if(eflag) cuda->cu_eng_coul->upload();
+
+      if(vflag) cuda->cu_virial->upload();
+
+      Cuda_Pair_CollectForces(&cuda->shared_data, eflag, vflag);
+
+      if(eflag) cuda->cu_eng_vdwl->download();
+
+      if(eflag) cuda->cu_eng_coul->download();
+
+      if(vflag) cuda->cu_virial->download();
+
+      timer->stamp(TIME_PAIR);
+
+      clock_gettime(CLOCK_REALTIME, &endtime);
+      cuda->shared_data.cuda_timings.pair_force_collection +=
+        endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+    }
+
+    //compute kspace force
+    if(force->kspace) {
+      if((not cuda->shared_data.pppm.cudable_force) && (not cuda->shared_data.pair.collect_forces_later))
+        cuda->downloadAll();
+
+      if((not cuda->shared_data.pppm.cudable_force) && (cuda->shared_data.pair.collect_forces_later) && (not atom->molecular)) {
+        cuda->cu_x->downloadAsync(2);
+
+        if(n_pre_force == 0) Verlet::force_clear();
+        else  cuda->cu_f->downloadAsync(2);
+
+        timer->stamp(TIME_PAIR);
+      }
+
+      force->kspace->compute(eflag, vflag);
+
+      if((not cuda->shared_data.pppm.cudable_force) && (not cuda->shared_data.pair.collect_forces_later))
+        cuda->uploadAll();
+
+      timer->stamp(TIME_KSPACE);
+    }
+
+    //collect forces in case pair forces and kspace was overlaped
+    if(cuda->shared_data.pair.collect_forces_later && cuda->shared_data.pair.cudable_force && ((force->kspace && (not cuda->shared_data.pppm.cudable_force)))) {
+      cuda->cu_f->uploadAsync(2);
+
+      clock_gettime(CLOCK_REALTIME, &starttime);
+
+      if(eflag) cuda->cu_eng_vdwl->upload();
+
+      if(eflag) cuda->cu_eng_coul->upload();
+
+      if(vflag) cuda->cu_virial->upload();
+
+      Cuda_Pair_CollectForces(&cuda->shared_data, eflag, vflag);
+
+      if(eflag) cuda->cu_eng_vdwl->download();
+
+      if(eflag) cuda->cu_eng_coul->download();
+
+      if(vflag) cuda->cu_virial->download();
+
+      timer->stamp(TIME_PAIR);
+
+      clock_gettime(CLOCK_REALTIME, &endtime);
+      cuda->shared_data.cuda_timings.pair_force_collection +=
+        endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
+    }
+
+    //send forces on ghost atoms back to other GPU: THIS SHOULD NEVER HAPPEN
+    if(force->newton) {
+      comm->reverse_comm();
+      timer->stamp(TIME_COMM);
+    }
+
+    test_atom(testatom, "post force");
+    // force modifications, final time integration, diagnostics
+
+    if(n_post_force) modify->post_force(vflag);
+
+    test_atom(testatom, "pre final");
+
+    modify->final_integrate();
+
+    test_atom(testatom, "post final");
+
+    if(n_end_of_step) modify->end_of_step();
+
+    // all output
+
+    test_atom(testatom, "pre output");
+
+    if(ntimestep == output->next) {
+      if(not output->thermo->cudable)
+        cuda->downloadAll();
+
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(TIME_OUTPUT);
+    }
+
+
+    test_atom(testatom, "post output");
+
+    if(cuda->shared_data.atom.update_nlocal > 0)
+      cuda->shared_data.atom.update_nlocal--;
+
+    if(cuda->shared_data.atom.update_nmax > 0)
+      cuda->shared_data.atom.update_nmax--;
+
+    if(cuda->shared_data.atom.update_neigh > 0)
+      cuda->shared_data.atom.update_neigh--;
+
+    if(cuda->shared_data.domain.update > 0)
+      cuda->shared_data.domain.update--;
+
+    if(cuda->shared_data.buffer_new > 0)
+      cuda->shared_data.buffer_new--;
+
+    cuda->shared_data.atom.reneigh_flag = 0;
+  }
+
+
+  cuda->downloadAll();
+  cuda->downloadAllNeighborLists();
+  cuda->shared_data.atom.update_nlocal = 1;
+  cuda->shared_data.atom.update_nmax = 1;
+  cuda->shared_data.atom.update_neigh = 1;
+  cuda->shared_data.buffer_new = 1;
+  cuda->shared_data.domain.update = 1;
+  cuda->oncpu = true;
+  cuda->finished_run = true;
 }
 
 
@@ -1003,56 +1117,64 @@ void VerletCuda::run(int n)
 void VerletCuda::force_clear()
 {
   cuda->cu_f->memset_device(0);
+
   if(cuda->cu_torque) cuda->cu_torque->memset_device(0);
+
   return;
 
   //The rest should not be necessary
   int i;
-  for(i=0;i<atom->nlocal;i++)
-  {
-          atom->f[i][0]=0.0;
-          atom->f[i][1]=0.0;
-          atom->f[i][2]=0.0;
+
+  for(i = 0; i < atom->nlocal; i++) {
+    atom->f[i][0] = 0.0;
+    atom->f[i][1] = 0.0;
+    atom->f[i][2] = 0.0;
   }
+
   // clear force on all particles
   // if either newton flag is set, also include ghosts
 
-  if (neighbor->includegroup == 0) {
+  if(neighbor->includegroup == 0) {
     int nall;
-    if (force->newton) nall = atom->nlocal + atom->nghost;
+
+    if(force->newton) nall = atom->nlocal + atom->nghost;
     else nall = atom->nlocal;
-    if (torqueflag) {
-      double **torque = atom->torque;
-      for (i = 0; i < nall; i++) {
+
+    if(torqueflag) {
+      double** torque = atom->torque;
+
+      for(i = 0; i < nall; i++) {
         torque[i][0] = 0.0;
         torque[i][1] = 0.0;
         torque[i][2] = 0.0;
       }
     }
 
-  // neighbor includegroup flag is set
-  // clear force only on initial nfirst particles
-  // if either newton flag is set, also include ghosts
+    // neighbor includegroup flag is set
+    // clear force only on initial nfirst particles
+    // if either newton flag is set, also include ghosts
 
   } else {
     int nall = atom->nfirst;
 
 
-    if (torqueflag) {
-      double **torque = atom->torque;
-      for (i = 0; i < nall; i++) {
+    if(torqueflag) {
+      double** torque = atom->torque;
+
+      for(i = 0; i < nall; i++) {
         torque[i][0] = 0.0;
         torque[i][1] = 0.0;
         torque[i][2] = 0.0;
       }
     }
 
-    if (force->newton) {
+    if(force->newton) {
       nall = atom->nlocal + atom->nghost;
 
-      if (torqueflag) {
-        double **torque = atom->torque;
-        for (i = atom->nlocal; i < nall; i++) {
+      if(torqueflag) {
+        double** torque = atom->torque;
+
+        for(i = atom->nlocal; i < nall; i++) {
           torque[i][0] = 0.0;
           torque[i][1] = 0.0;
           torque[i][2] = 0.0;
@@ -1065,41 +1187,51 @@ void VerletCuda::force_clear()
 void VerletCuda::test_atom(int aatom, char* string)  //printing properties of one atom for test purposes
 {
   if(not dotestatom) return;
-  bool check=false;
-  if(cuda->finished_setup) cuda->downloadAll();
-  for(int i=0;i<atom->nlocal+atom->nghost;i++)
-  {
-  if((atom->tag[i]==aatom)&&(i<atom->nlocal))
-          {
 
-            printf("%i # CUDA %s: %i %i %e %e %e %i ",comm->me,string,update->ntimestep,atom->tag[i],atom->x[i][0],atom->v[i][0],atom->f[i][0],i);
-            if(atom->molecular && (i<atom->nlocal))
-          {
-                  printf(" // %i %i %i ",atom->num_bond[i],atom->num_angle[i],atom->num_dihedral[i]);
-                  for(int k=0;k<atom->num_bond[i];k++)
-                  printf("// %i %i ",atom->bond_type[i][k],atom->bond_atom[i][k]);
-          }
-          printf("\n");
-          }
-  if(i<atom->nlocal)
-  {
-  if((atom->v[i][0]<-100||atom->v[i][0]>100)||
-           (atom->v[i][1]<-100||atom->v[i][1]>100)||
-           (atom->v[i][2]<-100||atom->v[i][2]>100)||
-           (atom->v[i][0]!=atom->v[i][0])||
-           (atom->v[i][1]!=atom->v[i][1])||
-           (atom->v[i][2]!=atom->v[i][2]))
-          {printf("%i # CUDA %s velocity: %i %e %e %e %i\n",comm->me,string,atom->tag[i],atom->x[i][0],atom->v[i][0],atom->f[i][0],i);  check=true;}
-  if((atom->f[i][0]<-10000||atom->f[i][0]>10000)||
-           (atom->f[i][1]<-10000||atom->f[i][1]>10000)||
-           (atom->f[i][2]<-10000||atom->f[i][2]>10000)||
-           (atom->f[i][0]!=atom->f[i][0])||
-           (atom->f[i][1]!=atom->f[i][1])||
-           (atom->f[i][2]!=atom->f[i][2]))
-          {printf("%i # CUDA %s force: %i %e %e %e %i\n",comm->me,string,atom->tag[i],atom->x[i][0],atom->v[i][0],atom->f[i][0],i);    check=true;}
-  if(atom->tag[i]<=0)
-          printf("%i # CUDA %s tag: %i %e %e %e %i\n",comm->me,string,atom->tag[i],atom->x[i][0],atom->v[i][0],atom->f[i][0],i);
-  }
+  bool check = false;
+
+  if(cuda->finished_setup) cuda->downloadAll();
+
+  for(int i = 0; i < atom->nlocal + atom->nghost; i++) {
+    if((atom->tag[i] == aatom) && (i < atom->nlocal)) {
+
+      printf("%i # CUDA %s: %i %i %e %e %e %i ", comm->me, string, update->ntimestep, atom->tag[i], atom->x[i][0], atom->v[i][0], atom->f[i][0], i);
+
+      if(atom->molecular && (i < atom->nlocal)) {
+        printf(" // %i %i %i ", atom->num_bond[i], atom->num_angle[i], atom->num_dihedral[i]);
+
+        for(int k = 0; k < atom->num_bond[i]; k++)
+          printf("// %i %i ", atom->bond_type[i][k], atom->bond_atom[i][k]);
+      }
+
+      printf("\n");
+    }
+
+    if(i < atom->nlocal) {
+      if((atom->v[i][0] < -100 || atom->v[i][0] > 100) ||
+          (atom->v[i][1] < -100 || atom->v[i][1] > 100) ||
+          (atom->v[i][2] < -100 || atom->v[i][2] > 100) ||
+          (atom->v[i][0] != atom->v[i][0]) ||
+          (atom->v[i][1] != atom->v[i][1]) ||
+          (atom->v[i][2] != atom->v[i][2])) {
+        printf("%i # CUDA %s velocity: %i %e %e %e %i\n", comm->me, string, atom->tag[i], atom->x[i][0], atom->v[i][0], atom->f[i][0], i);
+        check = true;
+      }
+
+      if((atom->f[i][0] < -10000 || atom->f[i][0] > 10000) ||
+          (atom->f[i][1] < -10000 || atom->f[i][1] > 10000) ||
+          (atom->f[i][2] < -10000 || atom->f[i][2] > 10000) ||
+          (atom->f[i][0] != atom->f[i][0]) ||
+          (atom->f[i][1] != atom->f[i][1]) ||
+          (atom->f[i][2] != atom->f[i][2])) {
+        printf("%i # CUDA %s force: %i %e %e %e %i\n", comm->me, string, atom->tag[i], atom->x[i][0], atom->v[i][0], atom->f[i][0], i);
+        check = true;
+      }
+
+      if(atom->tag[i] <= 0)
+        printf("%i # CUDA %s tag: %i %e %e %e %i\n", comm->me, string, atom->tag[i], atom->x[i][0], atom->v[i][0], atom->f[i][0], i);
+    }
   }
+
   if(check) exit(0);
 }

From 6356cc0d182b6c2a2de6caa117c3b85bdc5007fa Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 16:11:49 +0000
Subject: [PATCH 07/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8596
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2b8627cd7e..704cb3282e 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "15 Aug 2012"
+#define LAMMPS_VERSION "16 Aug 2012"

From 59cce1ca8a83d5d0f769a0c588dfe63c8673c2ae Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 22:51:30 +0000
Subject: [PATCH 08/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8598
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MAKE/Makefile.fink         |  4 ++--
 src/MAKE/Makefile.g++          | 16 ++++++++++++----
 src/MAKE/Makefile.linux        | 14 +++++++++++---
 src/MAKE/Makefile.mac          |  4 ++--
 src/MAKE/Makefile.mingw        |  4 ++--
 src/MAKE/Makefile.serial       | 20 ++++++++++++++------
 src/MAKE/Makefile.serial_debug |  4 ++--
 src/MAKE/Makefile.solaris      |  4 ++--
 src/MAKE/Makefile.tesla        |  4 ++--
 9 files changed, 49 insertions(+), 25 deletions(-)

diff --git a/src/MAKE/Makefile.fink b/src/MAKE/Makefile.fink
index 67d81497e7..50f86aa799 100644
--- a/src/MAKE/Makefile.fink
+++ b/src/MAKE/Makefile.fink
@@ -34,8 +34,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
-MPI_LIB =	../STUBS/libmpi.a
+MPI_PATH =	-L../STUBS
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
diff --git a/src/MAKE/Makefile.g++ b/src/MAKE/Makefile.g++
index 62f82e372a..c2876eef99 100755
--- a/src/MAKE/Makefile.g++
+++ b/src/MAKE/Makefile.g++
@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-g -O # -Wunused
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-g -O
-LIB =           
+LIB = 
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =    -shared          
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.linux b/src/MAKE/Makefile.linux
index cf39084f2d..3fa58e146d 100755
--- a/src/MAKE/Makefile.linux
+++ b/src/MAKE/Makefile.linux
@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		icc
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		icc
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =    -shared          
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.mac b/src/MAKE/Makefile.mac
index 0742fc945a..cd31cd22cc 100755
--- a/src/MAKE/Makefile.mac
+++ b/src/MAKE/Makefile.mac
@@ -34,8 +34,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
-MPI_LIB =	../STUBS/libmpi.a
+MPI_PATH =	-L../STUBS
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
diff --git a/src/MAKE/Makefile.mingw b/src/MAKE/Makefile.mingw
index 44286bc252..240709ed3f 100644
--- a/src/MAKE/Makefile.mingw
+++ b/src/MAKE/Makefile.mingw
@@ -34,9 +34,9 @@ LMP_INC = -DLAMMPS_XDR # -DLAMMPS_GZIP -DMALLOC_MEMALIGN=64
 # PATH = path for MPI library
 # LIB = name of MPI library
 
-MPI_INC =  -I../STUBS 
+MPI_INC =    -I../STUBS 
 MPI_PATH = 
-MPI_LIB = mpi.o	
+MPI_LIB =    mpi.o	
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index cf39d32444..a8329fb1b2 100755
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =    -shared          
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,8 +38,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =
-MPI_LIB =	../STUBS/libmpi.a
+MPI_PATH =      -L../STUBS
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
@@ -44,7 +48,7 @@ MPI_LIB =	../STUBS/libmpi.a
 # PATH = path for FFT library
 # LIB = name of FFT library
 
-FFT_INC = 
+FFT_INC =
 FFT_PATH = 
 FFT_LIB =
 
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.serial_debug b/src/MAKE/Makefile.serial_debug
index 51f3d732d9..d94c1dbcf7 100644
--- a/src/MAKE/Makefile.serial_debug
+++ b/src/MAKE/Makefile.serial_debug
@@ -34,8 +34,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
-MPI_LIB =	../STUBS/libmpi.a
+MPI_PATH =	-L../STUBS
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
diff --git a/src/MAKE/Makefile.solaris b/src/MAKE/Makefile.solaris
index bdee7ad9fc..9c76443199 100644
--- a/src/MAKE/Makefile.solaris
+++ b/src/MAKE/Makefile.solaris
@@ -34,8 +34,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
-MPI_LIB =	../STUBS/libmpi.a
+MPI_PATH =	-L../STUBS
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
diff --git a/src/MAKE/Makefile.tesla b/src/MAKE/Makefile.tesla
index 1fa76e6b2f..744c8132fe 100755
--- a/src/MAKE/Makefile.tesla
+++ b/src/MAKE/Makefile.tesla
@@ -34,8 +34,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
-MPI_LIB =	../STUBS/libmpi.a
+MPI_PATH =	-L../STUBS
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)

From dafe40374bb008cee02f0009d8a3d0dee94631a6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 23:09:21 +0000
Subject: [PATCH 09/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8599
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MAKE/Makefile.altix        | 14 +++++++++++---
 src/MAKE/Makefile.bgl          | 13 ++++++++++---
 src/MAKE/Makefile.cygwin       | 13 ++++++++++---
 src/MAKE/Makefile.encanto      | 13 ++++++++++---
 src/MAKE/Makefile.fink         | 13 ++++++++++---
 src/MAKE/Makefile.g++          |  2 +-
 src/MAKE/Makefile.g++3         | 13 ++++++++++---
 src/MAKE/Makefile.glory        | 13 ++++++++++---
 src/MAKE/Makefile.jaguar       | 15 +++++++++++----
 src/MAKE/Makefile.lam          | 13 ++++++++++---
 src/MAKE/Makefile.linux        |  2 +-
 src/MAKE/Makefile.mac          | 13 ++++++++++---
 src/MAKE/Makefile.mac_mpi      | 13 ++++++++++---
 src/MAKE/Makefile.mingw        |  5 ++++-
 src/MAKE/Makefile.mkl          | 13 ++++++++++---
 src/MAKE/Makefile.odin         | 13 ++++++++++---
 src/MAKE/Makefile.openmpi      | 13 ++++++++++---
 src/MAKE/Makefile.pgi          | 13 ++++++++++---
 src/MAKE/Makefile.power5       | 13 ++++++++++---
 src/MAKE/Makefile.qed          | 13 ++++++++++---
 src/MAKE/Makefile.redsky       | 13 ++++++++++---
 src/MAKE/Makefile.sdsc         | 13 ++++++++++---
 src/MAKE/Makefile.seaborg      | 13 ++++++++++---
 src/MAKE/Makefile.serial       |  2 +-
 src/MAKE/Makefile.serial_debug | 13 ++++++++++---
 src/MAKE/Makefile.sgi          | 13 ++++++++++---
 src/MAKE/Makefile.solaris      | 13 ++++++++++---
 src/MAKE/Makefile.spirit       | 13 ++++++++++---
 src/MAKE/Makefile.storm        | 11 +++++++++--
 src/MAKE/Makefile.tacc         | 13 ++++++++++---
 src/MAKE/Makefile.tbird        | 13 ++++++++++---
 src/MAKE/Makefile.tesla        | 13 ++++++++++---
 src/MAKE/Makefile.tunnison     | 13 ++++++++++---
 src/MAKE/Makefile.xe6          | 13 ++++++++++---
 src/MAKE/Makefile.xt3          | 15 +++++++++++----
 src/MAKE/Makefile.xt5          | 13 ++++++++++---
 36 files changed, 329 insertions(+), 101 deletions(-)

diff --git a/src/MAKE/Makefile.altix b/src/MAKE/Makefile.altix
index 39d5d26779..f51239a179 100644
--- a/src/MAKE/Makefile.altix
+++ b/src/MAKE/Makefile.altix
@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		icc
 CCFLAGS =	-O2
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		icc
 LINKFLAGS =	-O2
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.bgl b/src/MAKE/Makefile.bgl
index ad3a64d468..36d66d153f 100644
--- a/src/MAKE/Makefile.bgl
+++ b/src/MAKE/Makefile.bgl
@@ -9,7 +9,9 @@ SHELL = /bin/sh
 
 CC =		/opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
 CCFLAGS =	-O3
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		/opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
 LINKFLAGS =	-O \
                 -L/opt/ibmcmp/xlf/9.1/blrts_lib \
@@ -18,9 +20,10 @@ LINKFLAGS =	-O \
                 -L/bgl/local/bglfftwgel-2.1.5.pre5/lib
 LIB =           -lxlopt -lxlomp_ser -lxl -lxlfmath -lm \
                 -lmsglayer.rts -lrts.rts -ldevices.rts -lmassv
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -82,15 +85,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.cygwin b/src/MAKE/Makefile.cygwin
index 493ae48f66..9982f168f0 100644
--- a/src/MAKE/Makefile.cygwin
+++ b/src/MAKE/Makefile.cygwin
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.encanto b/src/MAKE/Makefile.encanto
index 8140f73337..c382235c06 100644
--- a/src/MAKE/Makefile.encanto
+++ b/src/MAKE/Makefile.encanto
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.fink b/src/MAKE/Makefile.fink
index 50f86aa799..f4c99beb0f 100644
--- a/src/MAKE/Makefile.fink
+++ b/src/MAKE/Makefile.fink
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		c++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		c++
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.g++ b/src/MAKE/Makefile.g++
index c2876eef99..a884c91fd7 100755
--- a/src/MAKE/Makefile.g++
+++ b/src/MAKE/Makefile.g++
@@ -18,7 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SHLIBFLAGS =    -shared          
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.g++3 b/src/MAKE/Makefile.g++3
index 490f47b7be..b259c1492e 100755
--- a/src/MAKE/Makefile.g++3
+++ b/src/MAKE/Makefile.g++3
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-g -O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-g -O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.glory b/src/MAKE/Makefile.glory
index 689d95cae5..8f30a8a656 100644
--- a/src/MAKE/Makefile.glory
+++ b/src/MAKE/Makefile.glory
@@ -25,13 +25,16 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lstdc++ -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -93,15 +96,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.jaguar b/src/MAKE/Makefile.jaguar
index cc88d37e60..fda355055c 100644
--- a/src/MAKE/Makefile.jaguar
+++ b/src/MAKE/Makefile.jaguar
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CXX =           CC
 CCFLAGS =	-g -O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		$(CXX)
 LINKFLAGS =	-g -O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,18 +79,22 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CXX) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
-	$(CXX) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
 
 # Individual dependencies
 
diff --git a/src/MAKE/Makefile.lam b/src/MAKE/Makefile.lam
index 2c86ad752f..40fa52100d 100644
--- a/src/MAKE/Makefile.lam
+++ b/src/MAKE/Makefile.lam
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		mpic++
 CCFLAGS =	-O3
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O3
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.linux b/src/MAKE/Makefile.linux
index 3fa58e146d..5378247c36 100755
--- a/src/MAKE/Makefile.linux
+++ b/src/MAKE/Makefile.linux
@@ -18,7 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SHLIBFLAGS =    -shared          
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.mac b/src/MAKE/Makefile.mac
index cd31cd22cc..4c86ef4db4 100755
--- a/src/MAKE/Makefile.mac
+++ b/src/MAKE/Makefile.mac
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		c++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		c++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.mac_mpi b/src/MAKE/Makefile.mac_mpi
index e4a7e31a32..b41053a747 100755
--- a/src/MAKE/Makefile.mac_mpi
+++ b/src/MAKE/Makefile.mac_mpi
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 
 CC =		${MPI_GCC46_PATH}/mpic++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		${MPI_GCC46_PATH}/mpic++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -79,15 +82,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.mingw b/src/MAKE/Makefile.mingw
index 240709ed3f..9630ee56b0 100644
--- a/src/MAKE/Makefile.mingw
+++ b/src/MAKE/Makefile.mingw
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 CC =		i686-pc-mingw32-g++
 CCFLAGS =	-O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64  \
 	 -fno-exceptions -fno-rtti -ffast-math -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized 
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		i686-pc-mingw32-g++
 LINKFLAGS =	-O 
 LIB =         -lwsock32  # -lwsock32 is needed for USER-IMD which uses tcp/ip sockets.
+SIZE =		i686-pc-mingw32-size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		i686-pc-mingw32-size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.mkl b/src/MAKE/Makefile.mkl
index 043390f1c8..7ffa8ea973 100644
--- a/src/MAKE/Makefile.mkl
+++ b/src/MAKE/Makefile.mkl
@@ -14,13 +14,16 @@ SHELL = /bin/sh
 
 CC =		mpiicc
 CCFLAGS =	-O3 -fno-alias -ip -unroll0
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpiicc
 LINKFLAGS =	-O -L/opt/intel/mkl/10.0.011/lib/em64t 
 LIB =           -lstdc++ -lpthread -lmkl_em64t -lguide 
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -82,15 +85,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.odin b/src/MAKE/Makefile.odin
index 479ef95ea9..b20918b87f 100755
--- a/src/MAKE/Makefile.odin
+++ b/src/MAKE/Makefile.odin
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		G++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.openmpi b/src/MAKE/Makefile.openmpi
index ed3427a454..9affce02f8 100644
--- a/src/MAKE/Makefile.openmpi
+++ b/src/MAKE/Makefile.openmpi
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 CC =		mpic++
 CCFLAGS =	-O2 \
 		-funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.pgi b/src/MAKE/Makefile.pgi
index 67db1a0fe2..b11c29069b 100644
--- a/src/MAKE/Makefile.pgi
+++ b/src/MAKE/Makefile.pgi
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		pgCC
 CCFLAGS =	-fast
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		pgCC
 LINKFLAGS =	
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.power5 b/src/MAKE/Makefile.power5
index 26d87dc92e..480ab973b8 100644
--- a/src/MAKE/Makefile.power5
+++ b/src/MAKE/Makefile.power5
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 
 CC =		mpCC_r
 CCFLAGS =	-O3 -qnoipa -qlanglvl=oldmath
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpCC_r
 LINKFLAGS =	-O -qnoipa -qlanglvl=oldmath -bmaxdata:0x70000000
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.qed b/src/MAKE/Makefile.qed
index 49349d45d2..3f1b34672a 100644
--- a/src/MAKE/Makefile.qed
+++ b/src/MAKE/Makefile.qed
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		mpiCC
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpiCC
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.redsky b/src/MAKE/Makefile.redsky
index 3316dcb6e1..a65538194f 100644
--- a/src/MAKE/Makefile.redsky
+++ b/src/MAKE/Makefile.redsky
@@ -36,13 +36,16 @@ SHELL = /bin/sh
 
 CC =		mpic++
 CCFLAGS =	-O2 -xsse4.2 -funroll-loops -fstrict-aliasing
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O -xsse4.2 
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -104,15 +107,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.sdsc b/src/MAKE/Makefile.sdsc
index 7ef819b34e..fcd912d2ee 100644
--- a/src/MAKE/Makefile.sdsc
+++ b/src/MAKE/Makefile.sdsc
@@ -10,16 +10,19 @@ SHELL = /bin/sh
 CC =		blrts_xlC
 CCFLAGS =	-I/bgl/BlueLight/ppcfloor/bglsys/include \
 		-O2 -qarch=440 -qtune=440
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M -qmakedep=gcc
+
 LINK =		blrts_xlC
 LINKFLAGS =	-O \
 		-L/bgl/BlueLight/ppcfloor/bglsys/lib \
 		-L/opt/ibmcmp/xlf/bg/10.1/blrts_lib \
 		-L/opt/ibmcmp/vacpp/bg/8.0/blrts_lib
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -81,15 +84,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.seaborg b/src/MAKE/Makefile.seaborg
index e05116dcd4..eb9ed57855 100644
--- a/src/MAKE/Makefile.seaborg
+++ b/src/MAKE/Makefile.seaborg
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 
 CC =		mpCC_r
 CCFLAGS =	-O2 -qnoipa
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpCC_r
 LINKFLAGS =	-O -L/usr/lib
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index a8329fb1b2..48000f7e59 100755
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -18,7 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SHLIBFLAGS =    -shared          
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.serial_debug b/src/MAKE/Makefile.serial_debug
index d94c1dbcf7..95a921ae1d 100644
--- a/src/MAKE/Makefile.serial_debug
+++ b/src/MAKE/Makefile.serial_debug
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		g++4
 CCFLAGS =	-O -Wall -W -O2 -funroll-loops -fstrict-aliasing
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++4
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.sgi b/src/MAKE/Makefile.sgi
index 8b928717af..2db480e1eb 100644
--- a/src/MAKE/Makefile.sgi
+++ b/src/MAKE/Makefile.sgi
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-64 -O -mp
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.solaris b/src/MAKE/Makefile.solaris
index 9c76443199..b917566755 100644
--- a/src/MAKE/Makefile.solaris
+++ b/src/MAKE/Makefile.solaris
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		c++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		c++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.spirit b/src/MAKE/Makefile.spirit
index 0c89ed3e71..e81a310d3f 100644
--- a/src/MAKE/Makefile.spirit
+++ b/src/MAKE/Makefile.spirit
@@ -14,13 +14,16 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -84,15 +87,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.storm b/src/MAKE/Makefile.storm
index 3f18ac6124..9728a8c33b 100644
--- a/src/MAKE/Makefile.storm
+++ b/src/MAKE/Makefile.storm
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-fastsse
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,11 +80,15 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 .cpp.o:
diff --git a/src/MAKE/Makefile.tacc b/src/MAKE/Makefile.tacc
index 512c44988e..e34fd13d91 100644
--- a/src/MAKE/Makefile.tacc
+++ b/src/MAKE/Makefile.tacc
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		mpiCC
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpiCC
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -79,15 +82,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.tbird b/src/MAKE/Makefile.tbird
index 3ee125d876..abcffe5575 100644
--- a/src/MAKE/Makefile.tbird
+++ b/src/MAKE/Makefile.tbird
@@ -27,13 +27,16 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lstdc++ -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -95,15 +98,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.tesla b/src/MAKE/Makefile.tesla
index 744c8132fe..4281823896 100755
--- a/src/MAKE/Makefile.tesla
+++ b/src/MAKE/Makefile.tesla
@@ -8,13 +8,16 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-O
 LIB =           -lm -lcomplib.sgimath
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +79,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.tunnison b/src/MAKE/Makefile.tunnison
index c8b1e38fe6..10470f1c48 100644
--- a/src/MAKE/Makefile.tunnison
+++ b/src/MAKE/Makefile.tunnison
@@ -18,13 +18,16 @@ SHELL = /bin/sh
 CC =		mpic++
 CCFLAGS =	-O2 \
 		-funroll-loops -fstrict-aliasing -W -Wno-uninitialized
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -86,15 +89,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.xe6 b/src/MAKE/Makefile.xe6
index ee2f866836..fd95d6dbc7 100644
--- a/src/MAKE/Makefile.xe6
+++ b/src/MAKE/Makefile.xe6
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-fastsse
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.xt3 b/src/MAKE/Makefile.xt3
index f5cdc9f437..40c048cfaf 100644
--- a/src/MAKE/Makefile.xt3
+++ b/src/MAKE/Makefile.xt3
@@ -8,15 +8,18 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-O3 --target=catamount \
-CCFLAGS =       -fomit-frame-pointer -finline-functions \
+                -fomit-frame-pointer -finline-functions \
 		-Wall -Wno-unused -funroll-all-loops
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	--target=catamount -O
 LIB =           -lgmalloc
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -78,15 +81,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
diff --git a/src/MAKE/Makefile.xt5 b/src/MAKE/Makefile.xt5
index f5000f0029..5e79a0ef7f 100644
--- a/src/MAKE/Makefile.xt5
+++ b/src/MAKE/Makefile.xt5
@@ -9,13 +9,16 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-fastsse
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

From 5004a8385b5209bec6c95e5823f3f1d4045693ed Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 23:10:48 +0000
Subject: [PATCH 10/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8600
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MAKE/Makefile.bgl          | 1 +
 src/MAKE/Makefile.cygwin       | 1 +
 src/MAKE/Makefile.encanto      | 1 +
 src/MAKE/Makefile.fink         | 1 +
 src/MAKE/Makefile.g++3         | 1 +
 src/MAKE/Makefile.glory        | 1 +
 src/MAKE/Makefile.jaguar       | 1 +
 src/MAKE/Makefile.lam          | 1 +
 src/MAKE/Makefile.mac          | 1 +
 src/MAKE/Makefile.mac_mpi      | 1 +
 src/MAKE/Makefile.mingw        | 1 +
 src/MAKE/Makefile.mkl          | 1 +
 src/MAKE/Makefile.odin         | 1 +
 src/MAKE/Makefile.openmpi      | 1 +
 src/MAKE/Makefile.pgi          | 1 +
 src/MAKE/Makefile.power5       | 1 +
 src/MAKE/Makefile.qed          | 1 +
 src/MAKE/Makefile.redsky       | 1 +
 src/MAKE/Makefile.sdsc         | 1 +
 src/MAKE/Makefile.seaborg      | 1 +
 src/MAKE/Makefile.serial_debug | 1 +
 src/MAKE/Makefile.sgi          | 1 +
 src/MAKE/Makefile.solaris      | 1 +
 src/MAKE/Makefile.spirit       | 1 +
 src/MAKE/Makefile.storm        | 1 +
 src/MAKE/Makefile.tacc         | 1 +
 src/MAKE/Makefile.tbird        | 1 +
 src/MAKE/Makefile.tesla        | 1 +
 src/MAKE/Makefile.tunnison     | 1 +
 src/MAKE/Makefile.xe6          | 1 +
 src/MAKE/Makefile.xt3          | 1 +
 src/MAKE/Makefile.xt5          | 1 +
 32 files changed, 32 insertions(+)

diff --git a/src/MAKE/Makefile.bgl b/src/MAKE/Makefile.bgl
index 36d66d153f..08a520d1ce 100644
--- a/src/MAKE/Makefile.bgl
+++ b/src/MAKE/Makefile.bgl
@@ -24,6 +24,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.cygwin b/src/MAKE/Makefile.cygwin
index 9982f168f0..14600d9882 100644
--- a/src/MAKE/Makefile.cygwin
+++ b/src/MAKE/Makefile.cygwin
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.encanto b/src/MAKE/Makefile.encanto
index c382235c06..cf8ba64ee3 100644
--- a/src/MAKE/Makefile.encanto
+++ b/src/MAKE/Makefile.encanto
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.fink b/src/MAKE/Makefile.fink
index f4c99beb0f..24ccb46afb 100644
--- a/src/MAKE/Makefile.fink
+++ b/src/MAKE/Makefile.fink
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.g++3 b/src/MAKE/Makefile.g++3
index b259c1492e..ddc7f0488a 100755
--- a/src/MAKE/Makefile.g++3
+++ b/src/MAKE/Makefile.g++3
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.glory b/src/MAKE/Makefile.glory
index 8f30a8a656..e7dc23de51 100644
--- a/src/MAKE/Makefile.glory
+++ b/src/MAKE/Makefile.glory
@@ -35,6 +35,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.jaguar b/src/MAKE/Makefile.jaguar
index fda355055c..14e2d4479b 100644
--- a/src/MAKE/Makefile.jaguar
+++ b/src/MAKE/Makefile.jaguar
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.lam b/src/MAKE/Makefile.lam
index 40fa52100d..fed9d8f601 100644
--- a/src/MAKE/Makefile.lam
+++ b/src/MAKE/Makefile.lam
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.mac b/src/MAKE/Makefile.mac
index 4c86ef4db4..ccefa59262 100755
--- a/src/MAKE/Makefile.mac
+++ b/src/MAKE/Makefile.mac
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.mac_mpi b/src/MAKE/Makefile.mac_mpi
index b41053a747..52825c84c2 100755
--- a/src/MAKE/Makefile.mac_mpi
+++ b/src/MAKE/Makefile.mac_mpi
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.mingw b/src/MAKE/Makefile.mingw
index 9630ee56b0..640795d66b 100644
--- a/src/MAKE/Makefile.mingw
+++ b/src/MAKE/Makefile.mingw
@@ -19,6 +19,7 @@ SIZE =		i686-pc-mingw32-size
 
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.mkl b/src/MAKE/Makefile.mkl
index 7ffa8ea973..c2c0397b2f 100644
--- a/src/MAKE/Makefile.mkl
+++ b/src/MAKE/Makefile.mkl
@@ -24,6 +24,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.odin b/src/MAKE/Makefile.odin
index b20918b87f..fd0dd11f78 100755
--- a/src/MAKE/Makefile.odin
+++ b/src/MAKE/Makefile.odin
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.openmpi b/src/MAKE/Makefile.openmpi
index 9affce02f8..91f413c764 100644
--- a/src/MAKE/Makefile.openmpi
+++ b/src/MAKE/Makefile.openmpi
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.pgi b/src/MAKE/Makefile.pgi
index b11c29069b..0ed1544a35 100644
--- a/src/MAKE/Makefile.pgi
+++ b/src/MAKE/Makefile.pgi
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.power5 b/src/MAKE/Makefile.power5
index 480ab973b8..d3d0af6512 100644
--- a/src/MAKE/Makefile.power5
+++ b/src/MAKE/Makefile.power5
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.qed b/src/MAKE/Makefile.qed
index 3f1b34672a..be4fd03bbf 100644
--- a/src/MAKE/Makefile.qed
+++ b/src/MAKE/Makefile.qed
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.redsky b/src/MAKE/Makefile.redsky
index a65538194f..ea9e5bd148 100644
--- a/src/MAKE/Makefile.redsky
+++ b/src/MAKE/Makefile.redsky
@@ -46,6 +46,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.sdsc b/src/MAKE/Makefile.sdsc
index fcd912d2ee..6384149990 100644
--- a/src/MAKE/Makefile.sdsc
+++ b/src/MAKE/Makefile.sdsc
@@ -23,6 +23,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.seaborg b/src/MAKE/Makefile.seaborg
index eb9ed57855..dc17f2c242 100644
--- a/src/MAKE/Makefile.seaborg
+++ b/src/MAKE/Makefile.seaborg
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.serial_debug b/src/MAKE/Makefile.serial_debug
index 95a921ae1d..8380e08838 100644
--- a/src/MAKE/Makefile.serial_debug
+++ b/src/MAKE/Makefile.serial_debug
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.sgi b/src/MAKE/Makefile.sgi
index 2db480e1eb..4c17975de6 100644
--- a/src/MAKE/Makefile.sgi
+++ b/src/MAKE/Makefile.sgi
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.solaris b/src/MAKE/Makefile.solaris
index b917566755..c24455fa8c 100644
--- a/src/MAKE/Makefile.solaris
+++ b/src/MAKE/Makefile.solaris
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.spirit b/src/MAKE/Makefile.spirit
index e81a310d3f..c6272cd982 100644
--- a/src/MAKE/Makefile.spirit
+++ b/src/MAKE/Makefile.spirit
@@ -24,6 +24,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.storm b/src/MAKE/Makefile.storm
index 9728a8c33b..485b1fde2e 100644
--- a/src/MAKE/Makefile.storm
+++ b/src/MAKE/Makefile.storm
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.tacc b/src/MAKE/Makefile.tacc
index e34fd13d91..86674bbaad 100644
--- a/src/MAKE/Makefile.tacc
+++ b/src/MAKE/Makefile.tacc
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.tbird b/src/MAKE/Makefile.tbird
index abcffe5575..a2836ecd50 100644
--- a/src/MAKE/Makefile.tbird
+++ b/src/MAKE/Makefile.tbird
@@ -37,6 +37,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.tesla b/src/MAKE/Makefile.tesla
index 4281823896..cf8323c2cb 100755
--- a/src/MAKE/Makefile.tesla
+++ b/src/MAKE/Makefile.tesla
@@ -18,6 +18,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.tunnison b/src/MAKE/Makefile.tunnison
index 10470f1c48..e5486b8ac8 100644
--- a/src/MAKE/Makefile.tunnison
+++ b/src/MAKE/Makefile.tunnison
@@ -28,6 +28,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.xe6 b/src/MAKE/Makefile.xe6
index fd95d6dbc7..690ad0b938 100644
--- a/src/MAKE/Makefile.xe6
+++ b/src/MAKE/Makefile.xe6
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.xt3 b/src/MAKE/Makefile.xt3
index 40c048cfaf..e58a10d2f8 100644
--- a/src/MAKE/Makefile.xt3
+++ b/src/MAKE/Makefile.xt3
@@ -20,6 +20,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
diff --git a/src/MAKE/Makefile.xt5 b/src/MAKE/Makefile.xt5
index 5e79a0ef7f..c1fd295bcf 100644
--- a/src/MAKE/Makefile.xt5
+++ b/src/MAKE/Makefile.xt5
@@ -19,6 +19,7 @@ SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings

From 9d3193011b599515ead243c84787a9f50cf66ca5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 23:13:04 +0000
Subject: [PATCH 11/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8601
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.sh        | 13 ++++++++++++-
 src/Makefile       |  9 +++++++--
 src/Makefile.lib   |  5 +++--
 src/Makefile.shlib | 43 +++++++++++++++++++++++++++++++++++++++++++
 src/STUBS/Makefile | 30 +++++++++++++++++++++---------
 5 files changed, 86 insertions(+), 14 deletions(-)
 create mode 100644 src/Makefile.shlib

diff --git a/src/Make.sh b/src/Make.sh
index d6d51ebdc9..7144bf37a3 100644
--- a/src/Make.sh
+++ b/src/Make.sh
@@ -63,7 +63,7 @@ if (test $1 = "style") then
   style READER_CLASS    reader_     reader     read_dump
   style REGION_CLASS    region_     region     domain
 
-# edit Makefile.lib
+# edit Makefile.lib, for creating non-shared lib
 # called by "make makelib"
 # use current list of *.cpp and *.h files in src dir w/out main.cpp
 
@@ -74,6 +74,17 @@ elif (test $1 = "Makefile.lib") then
   list=`ls -1 *.h | tr "[:cntrl:]" " "`
   sed -i -e "s/INC =	.*/INC =	$list/" Makefile.lib
 
+# edit Makefile.lib, for creating non-shared lib
+# called by "make makelib"
+# use current list of *.cpp and *.h files in src dir w/out main.cpp
+
+elif (test $1 = "Makefile.shlib") then
+
+  list=`ls -1 *.cpp | sed s/^main\.cpp// | tr "[:cntrl:]" " "`
+  sed -i -e "s/SRC =	.*/SRC =	$list/" Makefile.shlib
+  list=`ls -1 *.h | tr "[:cntrl:]" " "`
+  sed -i -e "s/INC =	.*/INC =	$list/" Makefile.shlib
+
 # edit Makefile.list
 # called by "make makelist"
 # use current list of *.cpp and *.h files in src dir
diff --git a/src/Makefile b/src/Makefile
index 1724ed0e72..c41b417bfc 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -39,7 +39,8 @@ help:
 	@echo 'make clean-all           delete all object files'
 	@echo 'make clean-machine       delete object files for one machine'
 	@echo 'make tar                 lmp_src.tar.gz of src dir and packages'
-	@echo 'make makelib             update Makefile.lib for library build'
+	@echo 'make makelib             update Makefile.lib for static library build'
+	@echo 'make makeshlib           update Makefile.shlib for shared library build'
 	@echo 'make makelist            update Makefile.list used by old makes'
 	@echo ''
 	@echo 'make package             list available packages'
@@ -78,7 +79,7 @@ help:
 	  then cp Makefile.package.settings.empty Makefile.package.settings; fi
 	@cp Makefile.package Makefile.package.settings Obj_$@
 	@cd Obj_$@; \
-	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" \
+	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "SHFLAGS =" \
 	  "EXE = ../$(EXE)" ../$(EXE)
 	@if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi
 
@@ -116,6 +117,10 @@ makelib:
 	@$(SHELL) Make.sh style
 	@$(SHELL) Make.sh Makefile.lib
 
+makeshlib:
+	@$(SHELL) Make.sh style
+	@$(SHELL) Make.sh Makefile.shlib
+
 makelist:
 	@$(SHELL) Make.sh style
 	@$(SHELL) Make.sh Makefile.list
diff --git a/src/Makefile.lib b/src/Makefile.lib
index 274577f667..bee6f7c3b4 100644
--- a/src/Makefile.lib
+++ b/src/Makefile.lib
@@ -1,4 +1,4 @@
-# LAMMPS library multiple-machine Makefile
+# LAMMPS static library multiple-machine Makefile
 
 SHELL = /bin/sh
 
@@ -35,5 +35,6 @@ clean:
 	  then cp Makefile.package.settings.empty Makefile.package.settings; fi
 	@cp Makefile.package Makefile.package.settings Obj_$@
 	@cd Obj_$@; \
-	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "EXE = ../$(EXE)" lib
+	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "SHFLAGS =" \
+          "EXE = ../$(EXE)" lib
 	@if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi
diff --git a/src/Makefile.shlib b/src/Makefile.shlib
new file mode 100644
index 0000000000..791530acc2
--- /dev/null
+++ b/src/Makefile.shlib
@@ -0,0 +1,43 @@
+# LAMMPS shared library multiple-machine Makefile
+
+SHELL = /bin/sh
+
+# Definitions
+
+ROOT =	lmp
+EXE =	lib$(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 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_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_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_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 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 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_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_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)
+
+# 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.$@
+	@if [ ! -d Obj_shlib_$@ ]; then mkdir Obj_shlib_$@; fi
+	@cp -p $(SRC) $(INC) Obj_shlib_$@
+	@cp MAKE/Makefile.$@ Obj_shlib_$@/Makefile
+	@if [ ! -e Makefile.package ]; \
+	  then cp Makefile.package.empty Makefile.package; fi
+	@if [ ! -e Makefile.package.settings ]; \
+	  then cp Makefile.package.settings.empty Makefile.package.settings; fi
+	@cp Makefile.package Makefile.package.settings Obj_shlib_$@
+	@cd Obj_shlib_$@; \
+	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" \
+          "INC = $(INC)" "EXE = ../$(EXE)" shlib
+	@rm -f liblmp.so
+	@ln -s $(EXE) liblmp.so
+	@if [ -d Obj_shlib_$@ ]; then cd Obj_shlib_$@; \
+          rm -f $(SRC) $(INC) Makefile*; fi
diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile
index 491e2e75c6..d3a75b6f81 100644
--- a/src/STUBS/Makefile
+++ b/src/STUBS/Makefile
@@ -1,4 +1,11 @@
-# Makefile for MPI stubs - edit this for your platform
+# Makefile for MPI stubs library
+
+# Syntax:
+#   make                 # build static lib as libmpi_stubs.a
+#   make shlib           # build shared lib as libmpi_stubs.so
+#   make clean           # remove *.o and lib files
+
+# edit System-specific settings as needed for your platform
 
 SHELL = /bin/sh
 .IGNORE:
@@ -10,30 +17,35 @@ INC =		mpi.h
 
 # Definitions
 
-EXE =		libmpi.a
+EXE =		libmpi_stubs.a
+SHLIB =		libmpi_stubs.so
 OBJ = 		$(SRC:.c=.o)
 
 # System-specific settings
 
-CC =		cc
-CCFLAGS =	-O # -fPIC
+CC =		g++
+CCFLAGS =	-O
+SHFLAGS =	-fPIC
+
 ARCHIVE =	ar
 ARCHFLAG =	rs
+SHLIBFLAGS =    -shared          
 
-# Target
+# Targets
 
-$(EXE):	$(OBJ)
+lib:	$(OBJ)
 	$(ARCHIVE) $(ARCHFLAG) $(EXE) $(OBJ)
 
-# Clean
+shlib:	$(OBJ)
+	$(CC) $(CFLAGS) $(SHFLAGS) $(SHLIBFLAGS) -o $(SHLIB) $(OBJ)
 
 clean:
-	rm *.o libmpi.a
+	rm -f *.o libmpi_stubs.a libmpi_stubs.so
 
 # Compilation rules
 
 .c.o:
-	$(CC) $(CCFLAGS) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) -c $<
 
 # Individual dependencies
 

From c6878811f01c8f97ba306d2cb9591bd0960642bc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 23:13:26 +0000
Subject: [PATCH 12/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8602
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 python/lammps.py | 22 ++++++++++------------
 1 file changed, 10 insertions(+), 12 deletions(-)

diff --git a/python/lammps.py b/python/lammps.py
index 4b40721a03..1e6d680d62 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -23,28 +23,26 @@ LMPDPTR = 3
 LMPDPTRPTR = 4
 
 class lammps:
-  def __init__(self,args=None):
+  def __init__(self,name="",cmdlineargs=None):
 
-    # attempt to load parallel library first, serial library next
-    # could provide caller a flag to choose which library to load
+    # load liblmp.so by default
+    # if name = "g++", load liblmp_g++.so
     
     try:
-      self.lib = CDLL("_lammps.so")
+      if not name: self.lib = CDLL("liblmp.so")
+      else: self.lib = CDLL("liblmp_%s.so" % name)
     except:
-      try:
-        self.lib = CDLL("_lammps_serial.so")
-      except:
-        raise OSError,"Could not load LAMMPS dynamic library"
+      raise OSError,"Could not load LAMMPS dynamic library"
 
     # create an instance of LAMMPS
     # don't know how to pass an MPI communicator from PyPar
     # no_mpi call lets LAMMPS use MPI_COMM_WORLD
     # cargs = array of C strings from args
     
-    if args:
-      args.insert(0,"lammps.py")
-      narg = len(args)
-      cargs = (c_char_p*narg)(*args)
+    if cmdlineargs:
+      cmdlineargs.insert(0,"lammps.py")
+      narg = len(cmdlineargs)
+      cargs = (c_char_p*narg)(*cmdlineargs)
       self.lmp = c_void_p()
       self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
     else:

From ee7f12334d6f321b101914bdfe8c1c42763e4b2c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Aug 2012 23:22:54 +0000
Subject: [PATCH 13/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8603
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 python/README          | 48 ++++++++++++++++++++++++++++++------------
 python/setup.py        | 39 ----------------------------------
 python/setup_serial.py | 34 ------------------------------
 3 files changed, 35 insertions(+), 86 deletions(-)
 delete mode 100755 python/setup.py
 delete mode 100755 python/setup_serial.py

diff --git a/python/README b/python/README
index 49465b3596..2b51b5f710 100644
--- a/python/README
+++ b/python/README
@@ -1,26 +1,48 @@
 This directory contains Python code which wraps LAMMPS as a library
-and allows the library interface to be invoked from a Python, either
-from a script or interactively.
+and allows the LAMMPS library interface to be invoked from Python,
+either from a script or interactively.
 
-Details on how to build and use this Python interface are given in
+Details on the Python interface to LAMMPS and how to build LAMMPS as a
+shared library for use with Python are given in
 doc/Section_python.html.
 
-Basically you have to extend the Python on your box to include the
-LAMMPS wrappers:
+Basically you need to follow these 3 steps:
 
-python setup_serial.py build           # for serial LAMMPS and Python
-sudo python setup_serial.py install
+a) Add paths to environment variables in your shell script
 
-python setup.py build                  # for parallel LAMMPS and Python
-sudo python setup.py install
+For example, for csh or tcsh, add something like this to ~/.cshrc:
 
-but there are several issues to be aware of, as discussed in the doc
-pages.
+setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src/STUBS
+
+The latter is only necessary if you will use the MPI stubs library
+instead of an MPI installed on your machine.
+
+b) Build LAMMPS as a dynamic library, including dynamic versions of
+any libraries it includes for the packages you have installed,
+e.g. STUBS, MPI, FFTW, JPEG, package libs.
+
+From the src directory:
+
+% make makeshlib
+% make -f Makefile.shlib g++
+
+If successful, this results in the file src/liblmp_g++.so
+
+c) Launch Python and import the LAMMPS wrapper
+
+% python
+>>> from lammps import lammps
+>>> lmp = lammps()
+
+If that gives no errors, you have succesfully wrapped LAMMPS with
+Python.
 
 -------------------------------------------------------------------
 
-Once you have successfully built and tested the wrappers, you can run
-the Python scripts in the examples sub-directory:
+Once you have successfully wrapped LAMMPS, you can run the Python
+scripts in the examples sub-directory:
 
 trivial.py          read/run a LAMMPS input script thru Python
 demo.py	  	    invoke various LAMMPS library interface routines
diff --git a/python/setup.py b/python/setup.py
deleted file mode 100755
index 072673c027..0000000000
--- a/python/setup.py
+++ /dev/null
@@ -1,39 +0,0 @@
-#!/usr/local/bin/python
-
-"""
-setup.py file for LAMMPS with system MPICH library
-"""
-
-from distutils.core import setup, Extension
-
-import os, glob
-path = os.path.dirname(os.getcwd())
-
-# list of src files for LAMMPS
-
-libfiles = glob.glob("%s/src/*.cpp" % path)
-
-lammps_library = Extension("_lammps",
-                           sources = libfiles,
-                           define_macros = [("MPICH_IGNORE_CXX_SEEK",1),
-                                            ("LAMMPS_GZIP",1),
-                                            ("FFT_NONE",1),],
-                           # src files for LAMMPS
-                           include_dirs = ["../src"],
-                           # additional libs for MPICH on Linux
-                           libraries = ["mpich","mpl","pthread"],
-                           # where to find the MPICH lib on Linux
-                           library_dirs = ["/usr/local/lib"],
-                           # additional libs for MPI on Mac
-                           # libraries = ["mpi"],
-                           )
-
-setup(name = "lammps",
-      version = "28Nov11",
-      author = "Steve Plimpton",
-      author_email = "sjplimp@sandia.gov",
-      url = "http://lammps.sandia.gov",
-      description = """LAMMPS molecular dynamics library - parallel""",
-      py_modules = ["lammps"],
-      ext_modules = [lammps_library]
-      )
diff --git a/python/setup_serial.py b/python/setup_serial.py
deleted file mode 100755
index 2aa242b19a..0000000000
--- a/python/setup_serial.py
+++ /dev/null
@@ -1,34 +0,0 @@
-#!/usr/local/bin/python
-
-"""
-setup_serial.py file for LAMMPS with dummy serial MPI library
-"""
-
-from distutils.core import setup, Extension
-
-import os, glob
-path = os.path.dirname(os.getcwd())
-
-# list of src files for LAMMPS and MPI STUBS
-
-libfiles = glob.glob("%s/src/*.cpp" % path) + \
-           glob.glob("%s/src/STUBS/*.c" % path)
-
-lammps_library = Extension("_lammps_serial",
-                           sources = libfiles,
-                           define_macros = [("MPICH_IGNORE_CXX_SEEK",1),
-                                            ("LAMMPS_GZIP",1),
-                                            ("FFT_NONE",1),],
-                           # src files for LAMMPS and MPI STUBS
-                           include_dirs = ["../src", "../src/STUBS"]
-                           )
-
-setup(name = "lammps_serial",
-      version = "28Nov11",
-      author = "Steve Plimpton",
-      author_email = "sjplimp@sandia.gov",
-      url = "http://lammps.sandia.gov",
-      description = """LAMMPS molecular dynamics library - serial""",
-      py_modules = ["lammps"],
-      ext_modules = [lammps_library]
-      )

From 58443251c31f0a309169f548a97ec77f54792398 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:05:13 +0000
Subject: [PATCH 14/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8604
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/COUPLE/README                        |    38 +
 examples/COUPLE/fortran/README                |     9 +
 examples/COUPLE/fortran/libfwrapper.c         |   129 +
 examples/COUPLE/lammps_quest/Makefile.g++     |    47 +
 examples/COUPLE/lammps_quest/README           |    64 +
 examples/COUPLE/lammps_quest/dump.md          |   187 +
 examples/COUPLE/lammps_quest/in.lammps        |    20 +
 examples/COUPLE/lammps_quest/lmppath.h        |     1 +
 examples/COUPLE/lammps_quest/lmpqst.cpp       |   262 +
 examples/COUPLE/lammps_quest/lmpqst.d         |    87 +
 examples/COUPLE/lammps_quest/log.lammps.1     |    58 +
 examples/COUPLE/lammps_quest/log.lammps.4     |    58 +
 examples/COUPLE/lammps_quest/qstexe.h         |     1 +
 examples/COUPLE/lammps_quest/si_111.in        |   161 +
 examples/COUPLE/lammps_spparks/Makefile.g++   |    48 +
 examples/COUPLE/lammps_spparks/README         |    71 +
 examples/COUPLE/lammps_spparks/dump.mc        | 52689 ++++++++++++++++
 examples/COUPLE/lammps_spparks/dump.md        | 52689 ++++++++++++++++
 examples/COUPLE/lammps_spparks/in.lammps      |   114 +
 examples/COUPLE/lammps_spparks/in.spparks     |    23 +
 examples/COUPLE/lammps_spparks/lmppath.h      |     1 +
 examples/COUPLE/lammps_spparks/lmpspk.cpp     |   223 +
 examples/COUPLE/lammps_spparks/lmpspk.d       |    31 +
 examples/COUPLE/lammps_spparks/log.lammps.1   |   978 +
 examples/COUPLE/lammps_spparks/log.lammps.4   |   978 +
 examples/COUPLE/lammps_spparks/log.spparks.1  |   271 +
 examples/COUPLE/lammps_spparks/log.spparks.4  |   271 +
 examples/COUPLE/lammps_spparks/spkpath.h      |     1 +
 examples/COUPLE/library/Makefile.g++          |    42 +
 examples/COUPLE/library/README                |    16 +
 examples/COUPLE/library/error.cpp             |    42 +
 examples/COUPLE/library/error.d               |    19 +
 examples/COUPLE/library/error.h               |    19 +
 examples/COUPLE/library/files.cpp             |    48 +
 examples/COUPLE/library/files.d               |    11 +
 examples/COUPLE/library/files.h               |     2 +
 examples/COUPLE/library/irregular.cpp         |   393 +
 examples/COUPLE/library/irregular.d           |    19 +
 examples/COUPLE/library/irregular.h           |    58 +
 examples/COUPLE/library/lammps_data_write.cpp |   249 +
 examples/COUPLE/library/lammps_data_write.d   |    20 +
 examples/COUPLE/library/lammps_data_write.h   |    48 +
 examples/COUPLE/library/many2many.cpp         |   316 +
 examples/COUPLE/library/many2many.d           |    78 +
 examples/COUPLE/library/many2many.h           |    47 +
 examples/COUPLE/library/many2one.cpp          |   103 +
 examples/COUPLE/library/many2one.d            |    20 +
 examples/COUPLE/library/many2one.h            |    25 +
 examples/COUPLE/library/memory.cpp            |   120 +
 examples/COUPLE/library/memory.d              |    19 +
 examples/COUPLE/library/memory.h              |    23 +
 examples/COUPLE/library/one2many.cpp          |    76 +
 examples/COUPLE/library/one2many.d            |    79 +
 examples/COUPLE/library/one2many.h            |    24 +
 examples/COUPLE/library/send2one.cpp          |    83 +
 examples/COUPLE/library/send2one.d            |    20 +
 examples/COUPLE/library/send2one.h            |    29 +
 examples/COUPLE/simple/README                 |    78 +
 examples/COUPLE/simple/in.lj                  |    24 +
 examples/COUPLE/simple/log.lammps             |   150 +
 examples/COUPLE/simple/log.simple.c++.1       |   124 +
 examples/COUPLE/simple/log.simple.c++.4       |   124 +
 examples/COUPLE/simple/simple.c               |   116 +
 examples/COUPLE/simple/simple.cpp             |   121 +
 examples/COUPLE/simple/simple.f90             |   135 +
 65 files changed, 112430 insertions(+)
 create mode 100644 examples/COUPLE/README
 create mode 100644 examples/COUPLE/fortran/README
 create mode 100644 examples/COUPLE/fortran/libfwrapper.c
 create mode 100644 examples/COUPLE/lammps_quest/Makefile.g++
 create mode 100644 examples/COUPLE/lammps_quest/README
 create mode 100644 examples/COUPLE/lammps_quest/dump.md
 create mode 100644 examples/COUPLE/lammps_quest/in.lammps
 create mode 100644 examples/COUPLE/lammps_quest/lmppath.h
 create mode 100644 examples/COUPLE/lammps_quest/lmpqst.cpp
 create mode 100644 examples/COUPLE/lammps_quest/lmpqst.d
 create mode 100644 examples/COUPLE/lammps_quest/log.lammps.1
 create mode 100644 examples/COUPLE/lammps_quest/log.lammps.4
 create mode 100644 examples/COUPLE/lammps_quest/qstexe.h
 create mode 100644 examples/COUPLE/lammps_quest/si_111.in
 create mode 100644 examples/COUPLE/lammps_spparks/Makefile.g++
 create mode 100644 examples/COUPLE/lammps_spparks/README
 create mode 100644 examples/COUPLE/lammps_spparks/dump.mc
 create mode 100644 examples/COUPLE/lammps_spparks/dump.md
 create mode 100644 examples/COUPLE/lammps_spparks/in.lammps
 create mode 100644 examples/COUPLE/lammps_spparks/in.spparks
 create mode 100644 examples/COUPLE/lammps_spparks/lmppath.h
 create mode 100644 examples/COUPLE/lammps_spparks/lmpspk.cpp
 create mode 100644 examples/COUPLE/lammps_spparks/lmpspk.d
 create mode 100644 examples/COUPLE/lammps_spparks/log.lammps.1
 create mode 100644 examples/COUPLE/lammps_spparks/log.lammps.4
 create mode 100644 examples/COUPLE/lammps_spparks/log.spparks.1
 create mode 100644 examples/COUPLE/lammps_spparks/log.spparks.4
 create mode 100644 examples/COUPLE/lammps_spparks/spkpath.h
 create mode 100644 examples/COUPLE/library/Makefile.g++
 create mode 100644 examples/COUPLE/library/README
 create mode 100644 examples/COUPLE/library/error.cpp
 create mode 100644 examples/COUPLE/library/error.d
 create mode 100644 examples/COUPLE/library/error.h
 create mode 100644 examples/COUPLE/library/files.cpp
 create mode 100644 examples/COUPLE/library/files.d
 create mode 100644 examples/COUPLE/library/files.h
 create mode 100644 examples/COUPLE/library/irregular.cpp
 create mode 100644 examples/COUPLE/library/irregular.d
 create mode 100644 examples/COUPLE/library/irregular.h
 create mode 100644 examples/COUPLE/library/lammps_data_write.cpp
 create mode 100644 examples/COUPLE/library/lammps_data_write.d
 create mode 100644 examples/COUPLE/library/lammps_data_write.h
 create mode 100644 examples/COUPLE/library/many2many.cpp
 create mode 100644 examples/COUPLE/library/many2many.d
 create mode 100644 examples/COUPLE/library/many2many.h
 create mode 100644 examples/COUPLE/library/many2one.cpp
 create mode 100644 examples/COUPLE/library/many2one.d
 create mode 100644 examples/COUPLE/library/many2one.h
 create mode 100644 examples/COUPLE/library/memory.cpp
 create mode 100644 examples/COUPLE/library/memory.d
 create mode 100644 examples/COUPLE/library/memory.h
 create mode 100644 examples/COUPLE/library/one2many.cpp
 create mode 100644 examples/COUPLE/library/one2many.d
 create mode 100644 examples/COUPLE/library/one2many.h
 create mode 100644 examples/COUPLE/library/send2one.cpp
 create mode 100644 examples/COUPLE/library/send2one.d
 create mode 100644 examples/COUPLE/library/send2one.h
 create mode 100644 examples/COUPLE/simple/README
 create mode 100644 examples/COUPLE/simple/in.lj
 create mode 100644 examples/COUPLE/simple/log.lammps
 create mode 100644 examples/COUPLE/simple/log.simple.c++.1
 create mode 100644 examples/COUPLE/simple/log.simple.c++.4
 create mode 100644 examples/COUPLE/simple/simple.c
 create mode 100644 examples/COUPLE/simple/simple.cpp
 create mode 100644 examples/COUPLE/simple/simple.f90

diff --git a/examples/COUPLE/README b/examples/COUPLE/README
new file mode 100644
index 0000000000..727d2b5367
--- /dev/null
+++ b/examples/COUPLE/README
@@ -0,0 +1,38 @@
+This directory has examples of how to use LAMMPS as a library, either
+by itself or in tandem with another code or library.
+
+These examples is meant to illustrate what is possible when coupling
+codes or calling LAMMPS as a library.  The examples are provided for
+demonstration purposes.  The physics they calculate is too simple to
+model a realistic problem.
+
+See these sections of the LAMMPS manaul for details:
+
+2.5 Building LAMMPS as a library (doc/Section_start.html#start_5)
+6.10 Coupling LAMMPS to other codes (doc/Section_howto.html#howto_10)
+
+In all of the examples included here, LAMMPS must first be built as a
+library.  Basically, you type something like
+
+make makelib
+make -f Makefile.lib g++
+
+in the LAMMPS src directory to create liblmp_g++.a
+
+The library interface to LAMMPS is in src/library.cpp.  Routines can
+be easily added to this file so an external program can perform the
+LAMMPS tasks desired.
+
+-------------------------------------------------------------------
+
+These are the sub-directories included in this directory:
+
+lammps_quest	    MD with quantum forces, coupling to Quest DFT code
+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
+ 		      can be called from Fortran
+
+Each sub-directory has its own README.
diff --git a/examples/COUPLE/fortran/README b/examples/COUPLE/fortran/README
new file mode 100644
index 0000000000..3cbbb7e559
--- /dev/null
+++ b/examples/COUPLE/fortran/README
@@ -0,0 +1,9 @@
+libfwrapper.c is a C file that wraps the LAMMPS library API
+in src/library.h so that it can be called from Fortran.
+
+See the couple/simple/simple.f90 program for an example
+of a Fortran code that does this.
+
+See the README file in that dir for instructions
+on how to build a Fortran code that uses this
+wrapper and links to the LAMMPS library.
diff --git a/examples/COUPLE/fortran/libfwrapper.c b/examples/COUPLE/fortran/libfwrapper.c
new file mode 100644
index 0000000000..69c3ca3226
--- /dev/null
+++ b/examples/COUPLE/fortran/libfwrapper.c
@@ -0,0 +1,129 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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.
+------------------------------------------------------------------------- */
+
+/* libwrapper = fortran wrappers for LAMMPS library functions.
+   See README for compilation instructions */
+
+#include "mpi.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "stdint.h"
+#include "library.h"        /* this is a LAMMPS include file */
+
+/* wrapper for creating a lammps instance from fortran.
+   since fortran has no simple way to emit a c-compatible
+   argument array, we don't support it. for simplicity,
+   the address of the pointer to the lammps object is
+   stored in a 64-bit integer on all platforms. */
+
+void lammps_open_(MPI_Fint *comm, int64_t *ptr)
+{
+    void *obj;
+    MPI_Comm ccomm;
+
+    /* convert MPI communicator from fortran to c */
+    ccomm = MPI_Comm_f2c(*comm);
+
+    lammps_open(0,NULL,ccomm,&obj);
+    *ptr = (int64_t) obj;
+}
+
+/* no-MPI version of the wrapper from above. */
+
+void lammps_open_no_mpi_(int64_t *ptr)
+{
+    void *obj;
+
+    lammps_open_no_mpi(0,NULL,&obj);
+    *ptr = (int64_t) obj;
+}
+
+/* wrapper for shutting down a lammps instance from fortran. */
+
+void lammps_close_(int64_t *ptr)
+{
+    void *obj;
+    obj = (void *) *ptr;
+
+    lammps_close(obj);
+}
+
+/* wrapper for passing an input file to lammps from fortran.
+   since fortran strings are not zero terminated, we have
+   to pass the length explicitly and make a copy that is. */
+
+void lammps_file_(int64_t *ptr, char *fname, MPI_Fint *len)
+{
+    void *obj;
+    char *cpy;
+
+    obj = (void *) *ptr;
+
+    cpy = (char *)calloc(*len + 1,sizeof(char));
+    memcpy(cpy,fname,*len);
+
+    lammps_file(obj,cpy);
+    free(cpy);
+}
+
+/* wrapper for passing a line input to lammps from fortran.
+   since fortran strings are not zero terminated, we have
+   to pass the length explicitly and make a copy that is. */
+
+void lammps_command_(int64_t *ptr, char *line, MPI_Fint *len)
+{
+    void *obj;
+    char *cpy;
+
+    obj = (void *) *ptr;
+
+    cpy = (char *)calloc(*len + 1,sizeof(char));
+    memcpy(cpy,line,*len);
+
+    lammps_command(obj,cpy);
+    free(cpy);
+}
+
+/* fortran wrapper to get the number of atoms from lammps.
+   return values require an interface in fortran, so we 
+   make the wrapper into a procedure. */
+
+void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms)
+{
+    void *obj;
+    obj = (void *) *ptr;
+
+    *natoms = lammps_get_natoms(obj);
+}
+
+/* wrapper to copy coordinates from lammps to fortran */
+
+void lammps_get_coords_(int64_t *ptr, double *coords)
+{
+    void *obj;
+    obj = (void *) *ptr;
+
+    lammps_get_coords(obj,coords);
+}
+
+/* wrapper to copy coordinates from fortran to lammps */
+
+void lammps_put_coords_(int64_t *ptr, double *coords)
+{
+    void *obj;
+    obj = (void *) *ptr;
+
+    lammps_put_coords(obj,coords);
+}
+
diff --git a/examples/COUPLE/lammps_quest/Makefile.g++ b/examples/COUPLE/lammps_quest/Makefile.g++
new file mode 100644
index 0000000000..e9e4020091
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/Makefile.g++
@@ -0,0 +1,47 @@
+# Makefile for MD with quantum forces via LAMMPS <-> Quest coupling
+
+SHELL = /bin/sh
+
+# System-specific settings
+
+LAMMPS =	/home/sjplimp/lammps
+
+CC =		g++
+CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK -I../library
+DEPFLAGS =	-M
+LINK =		g++
+LINKFLAGS =	-g -O -L../library -L${LAMMPS}/src
+USRLIB =	-lcouple -llmp_g++
+SYSLIB =	-lfftw -lmpich -lpthread
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SIZE =		size
+
+# Files
+
+EXE = 	lmpqst
+SRC =	$(wildcard *.cpp)
+INC =	$(wildcard *.h)
+OBJ = 	$(SRC:.cpp=.o)
+
+# Targets
+
+$(EXE):	$(OBJ)
+	$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+clean:
+	rm $(EXE) *.o
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CC) $(CCFLAGS) -c $<
+
+%.d:%.cpp
+	$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+include $(DEPENDS)
diff --git a/examples/COUPLE/lammps_quest/README b/examples/COUPLE/lammps_quest/README
new file mode 100644
index 0000000000..8efd950b72
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/README
@@ -0,0 +1,64 @@
+This directory has an application that runs classical MD via LAMMPS,
+but uses quantum forces calculated by the Quest DFT (density
+functional) code in place of the usual classical MD forces calculated
+by a pair style in LAMMPS.
+
+lmpqst.cpp	    main program
+		    it links LAMMPS as a library
+		    it invokes Quest as an executable
+in.lammps	    LAMMPS input script, without the run command
+si_111.in	    Quest input script for an 8-atom Si unit cell
+lmppath.h	    contains path to LAMMPS home directory
+qstexe.h	    contains full pathname to Quest executable
+
+After editing the Makefile, lmppath.h, and qstexe.h to make them
+suitable for your box, type:
+
+g++ -f Makefile.g++
+
+and you should get the lmpqst executable.
+
+NOTE: To run this coupled application, you must of course, have Quest
+built on your system.  It's WWW site is http://dft.sandia.gov/Quest.
+It is not an open-source code, buy you can contact its authors to
+obtain a copy.
+
+You can run lmpqst in serial or parallel as:
+
+% lmpqst Niter in.lammps in.quest
+% mpirun -np 4 lmpqst Niter in.lammps in.quest
+
+where
+
+Niter = # of MD iterations
+in.lammps = LAMMPS input script
+in.quest = Quest input script
+
+The log files are for this run:
+
+% lmpqst 10 in.lammps si_111.in
+
+This application is an example of a coupling where the driver code
+(lmpqst) runs one code (LAMMPS) as an outer code and facilitates it
+calling the other code (Quest) as an inner code.  Specifically, the
+driver (lmpqst) invokes one code (LAMMPS) to perform its timestep
+loop, and grabs information from the other code (Quest) during its
+timestep.  This is done in LAMMPS using the fix external command,
+which makes a "callback" to the driver application (lmpqst), which in
+turn invokes Quest with new atom coordinates, lets Quest compute
+forces, and returns those forces to the LAMMPS fix external.
+
+The driver code launches LAMMPS in parallel.  But Quest is only run on
+a single processor.  It would be possible to change this by using a
+parallel build of Quest.
+
+Since Quest does not currently have a library interface, the driver
+code interfaces with Quest via input and output files.
+
+Note that essentially 100% of the run time for this coupled
+application is spent in Quest, as the quantum calculation of forces
+dominates the calculation.
+
+You can look at the log files in the directory to see sample LAMMPS
+output for this simulation.  Dump files produced by LAMMPS are stored
+as dump.md.
diff --git a/examples/COUPLE/lammps_quest/dump.md b/examples/COUPLE/lammps_quest/dump.md
new file mode 100644
index 0000000000..b8c0ec5468
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/dump.md
@@ -0,0 +1,187 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 0 0 0 -0.00652424 -0.00652289 -0.0065224 
+2 1 1.3575 1.3575 1.3575 0.00359173 0.00359078 0.00358902 
+3 1 2.715 0 2.715 -0.00646112 -0.00652499 -0.00645833 
+4 1 4.0725 1.3575 4.0725 0.00383024 0.00359102 0.00383161 
+5 1 2.715 2.715 0 -0.00646019 -0.00645897 -0.00652698 
+6 1 4.0725 4.0725 1.3575 0.00383024 0.0038304 0.00359162 
+7 1 0 2.715 2.715 -0.00652541 -0.0064602 -0.00645869 
+8 1 1.3575 4.0725 4.0725 0.00359068 0.00383168 0.00383147 
+ITEM: TIMESTEP
+1
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.000986604 -0.00232165 0.00392008 -0.0483953 0.0854593 -0.0578272 
+2 1 1.35793 1.35981 1.35501 0.075381 -0.126275 0.0556375 
+3 1 2.71606 -0.00082288 2.71922 -0.0658443 0.0426394 -0.00100623 
+4 1 4.0729 1.3628 4.06972 0.0537228 -0.165019 0.101496 
+5 1 2.71797 2.71335 -5.63181e-05 -0.0238263 0.112693 -0.0391969 
+6 1 4.07418 4.07493 1.35951 -0.0494273 -0.0951751 0.0166638 
+7 1 0.000715069 2.71066 2.71152 -0.00877351 0.0340303 -0.0751798 
+8 1 1.35124 4.07159 4.07115 0.120098 -0.0552283 0.0658386 
+ITEM: TIMESTEP
+2
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.00198984 -0.00461393 0.0078203 -0.0905324 0.158532 -0.0781441 
+2 1 1.35838 1.36207 1.35255 0.147081 -0.25142 0.103305 
+3 1 2.7171 -0.00163111 2.72344 -0.114857 0.0861899 0.0307592 
+4 1 4.07331 1.36804 4.06698 0.0903166 -0.325991 0.195785 
+5 1 2.72092 2.71174 -0.000126105 -0.0335059 0.225338 -0.0740157 
+6 1 4.07584 4.07733 1.36152 -0.104701 -0.194864 0.0221085 
+7 1 0.00142712 2.70634 2.70802 -0.00659059 0.0387712 -0.174153 
+8 1 1.34502 4.07067 4.06982 0.239235 -0.109429 0.131369 
+ITEM: TIMESTEP
+3
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.00302418 -0.00685173 0.0116937 -0.138459 0.211414 -0.0627705 
+2 1 1.35889 1.36425 1.35012 0.204919 -0.364194 0.152032 
+3 1 2.7181 -0.00240972 2.72767 -0.150534 0.12078 0.102104 
+4 1 4.07375 1.37317 4.06431 0.126021 -0.476185 0.28244 
+5 1 2.72387 2.7102 -0.000221323 -0.0230648 0.320983 -0.105641 
+6 1 4.07746 4.07967 1.36354 -0.15311 -0.292656 0.0226707 
+7 1 0.00213691 2.70202 2.70445 0.000818013 0.0192117 -0.289335 
+8 1 1.33888 4.06971 4.06854 0.349725 -0.162753 0.184284 
+ITEM: TIMESTEP
+4
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.00410609 -0.0090169 0.0155455 -0.17626 0.269662 -0.04797 
+2 1 1.35947 1.3663 1.34774 0.249888 -0.474543 0.20295 
+3 1 2.71905 -0.00314683 2.73193 -0.18422 0.154472 0.167113 
+4 1 4.07424 1.37813 4.06173 0.16567 -0.616942 0.35472 
+5 1 2.72681 2.70877 -0.000352842 0.00390548 0.400171 -0.13318 
+6 1 4.07904 4.0819 1.36556 -0.189279 -0.386115 0.0272106 
+7 1 0.00284698 2.69772 2.70079 -0.000812898 0.0573289 -0.352103 
+8 1 1.33286 4.06869 4.06732 0.437927 -0.211666 0.220039 
+ITEM: TIMESTEP
+5
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.00524857 -0.0110894 0.0193808 -0.19668 0.351392 -0.0771479 
+2 1 1.36013 1.36819 1.34543 0.294906 -0.586882 0.24918 
+3 1 2.71994 -0.00383087 2.73626 -0.223913 0.196444 0.166634 
+4 1 4.07479 1.38289 4.05928 0.204996 -0.750269 0.420627 
+5 1 2.72975 2.70749 -0.000530122 0.0299979 0.473905 -0.153988 
+6 1 4.08054 4.084 1.3676 -0.22979 -0.469404 0.0326298 
+7 1 0.00355678 2.69343 2.697 -0.014869 0.177552 -0.337096 
+8 1 1.32699 4.0676 4.06618 0.510555 -0.252292 0.249453 
+ITEM: TIMESTEP
+6
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.00645864 -0.0130412 0.0231896 -0.200816 0.453974 -0.152794 
+2 1 1.36089 1.36988 1.3432 0.341858 -0.692757 0.285097 
+3 1 2.72075 -0.0044474 2.74064 -0.268506 0.240674 0.101381 
+4 1 4.0754 1.38738 4.05697 0.236039 -0.870672 0.484412 
+5 1 2.7327 2.70636 -0.000760313 0.0408035 0.550622 -0.17088 
+6 1 4.08197 4.08594 1.36965 -0.27639 -0.539613 0.0327744 
+7 1 0.00426146 2.6892 2.6931 -0.0299992 0.301142 -0.306059 
+8 1 1.3213 4.06642 4.06512 0.57429 -0.285155 0.278928 
+ITEM: TIMESTEP
+7
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.0077377 -0.0148369 0.0269459 -0.191063 0.562211 -0.252682 
+2 1 1.36177 1.37133 1.34108 0.388314 -0.784695 0.312204 
+3 1 2.72146 -0.00498124 2.74505 -0.30201 0.275024 0.0457599 
+4 1 4.0761 1.39158 4.05482 0.259732 -0.972807 0.540051 
+5 1 2.73567 2.70543 -0.00104922 0.026814 0.632136 -0.180042 
+6 1 4.08331 4.08769 1.37171 -0.328189 -0.598444 0.0277326 
+7 1 0.00495583 2.68508 2.68909 -0.0389129 0.369519 -0.308469 
+8 1 1.3158 4.06515 4.06416 0.629427 -0.312981 0.303369 
+ITEM: TIMESTEP
+8
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.00908242 -0.0164395 0.0306154 -0.175469 0.660237 -0.347158 
+2 1 1.36279 1.37251 1.33906 0.430493 -0.860341 0.331059 
+3 1 2.72208 -0.00542057 2.74948 -0.318127 0.294636 0.0282261 
+4 1 4.07689 1.39544 4.05286 0.276747 -1.05697 0.587084 
+5 1 2.73864 2.70471 -0.00139999 -0.0138987 0.710101 -0.181152 
+6 1 4.08453 4.08924 1.37377 -0.381968 -0.643699 0.0157781 
+7 1 0.00563684 2.68109 2.68498 -0.0436248 0.401553 -0.327864 
+8 1 1.31052 4.06376 4.06331 0.67551 -0.332179 0.323225 
+ITEM: TIMESTEP
+9
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.0104874 -0.0178153 0.0341655 -0.16224 0.735302 -0.411277 
+2 1 1.36395 1.37339 1.33715 0.466739 -0.920802 0.3422 
+3 1 2.72258 -0.00575867 2.75392 -0.322043 0.302858 0.032654 
+4 1 4.07777 1.39894 4.05111 0.28861 -1.12464 0.62622 
+5 1 2.74161 2.70423 -0.00181301 -0.0764083 0.783359 -0.17477 
+6 1 4.08562 4.09057 1.37585 -0.434359 -0.676638 -0.000509694 
+7 1 0.00630285 2.67723 2.68076 -0.0456585 0.412569 -0.35258 
+8 1 1.30547 4.06227 4.06256 0.71144 -0.344012 0.337553 
+ITEM: TIMESTEP
+10
+ITEM: NUMBER OF ATOMS
+8
+ITEM: BOX BOUNDS
+0 5.43
+0 5.43
+0 5.43
+ITEM: ATOMS id type x y z fx fy fz 
+1 1 -0.0119482 -0.0189383 0.0375744 -0.152028 0.788087 -0.447056 
+2 1 1.36527 1.37396 1.33537 0.496672 -0.968868 0.347247 
+3 1 2.72297 -0.0059927 2.75837 -0.318551 0.305012 0.0496021 
+4 1 4.07875 1.40205 4.04957 0.297098 -1.17819 0.659295 
+5 1 2.74455 2.70403 -0.00228608 -0.149266 0.845995 -0.163206 
+6 1 4.08656 4.09166 1.37792 -0.483288 -0.697322 -0.0212023 
+7 1 0.00695317 2.67351 2.67641 -0.0468461 0.409146 -0.377473 
+8 1 1.30067 4.06065 4.06193 0.736863 -0.346737 0.346271 
diff --git a/examples/COUPLE/lammps_quest/in.lammps b/examples/COUPLE/lammps_quest/in.lammps
new file mode 100644
index 0000000000..c8d7faad6f
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/in.lammps
@@ -0,0 +1,20 @@
+# LAMMPS input for coupling MD/Quantum
+
+units		metal
+dimension	3
+atom_style	atomic
+atom_modify	sort 0 0.0
+
+lattice		diamond 5.43
+region		box block 0 1 0 1 0 1
+create_box	1 box
+create_atoms	1 box
+mass		1 28.08
+
+velocity	all create 300.0 87293 loop geom
+
+fix		1 all nve
+fix		2 all external
+
+dump		1 all custom 1 dump.md id type x y z fx fy fz
+thermo		1
diff --git a/examples/COUPLE/lammps_quest/lmppath.h b/examples/COUPLE/lammps_quest/lmppath.h
new file mode 100644
index 0000000000..73f304abce
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/lmppath.h
@@ -0,0 +1 @@
+#define LMPPATH /home/sjplimp/lammps 
diff --git a/examples/COUPLE/lammps_quest/lmpqst.cpp b/examples/COUPLE/lammps_quest/lmpqst.cpp
new file mode 100644
index 0000000000..661d8c04cd
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/lmpqst.cpp
@@ -0,0 +1,262 @@
+// lmpqst = umbrella driver to couple LAMMPS + Quest
+//          for MD using quantum forces
+
+// Syntax: lmpqst Niter in.lammps in.quest
+//         Niter = # of MD iterations
+//         in.lammps = LAMMPS input script
+//         in.quest = Quest input script
+
+#include "mpi.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+
+#include "many2one.h"
+#include "one2many.h"
+#include "files.h"
+#include "memory.h"
+#include "error.h"
+
+#define QUOTE_(x) #x
+#define QUOTE(x) QUOTE_(x)
+
+#include "lmppath.h"
+#include QUOTE(LMPPATH/src/lammps.h)
+#include QUOTE(LMPPATH/src/library.h)
+#include QUOTE(LMPPATH/src/input.h)
+#include QUOTE(LMPPATH/src/modify.h)
+#include QUOTE(LMPPATH/src/fix.h)
+#include QUOTE(LMPPATH/src/fix_external.h)
+
+#include "qstexe.h"
+
+using namespace LAMMPS_NS;
+
+#define ANGSTROM_per_BOHR 0.529
+#define EV_per_RYDBERG 13.6056923
+
+void quest_callback(void *, int, int, int *, double **, double **);
+
+struct Info {
+  int me;
+  Memory *memory;
+  LAMMPS *lmp;
+  char *quest_input;
+};
+
+/* ---------------------------------------------------------------------- */
+
+int main(int narg, char **arg)
+{
+  int n;
+  char str[128];
+
+  // setup MPI
+
+  MPI_Init(&narg,&arg);
+  MPI_Comm comm = MPI_COMM_WORLD;
+
+  int me,nprocs;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+
+  Memory *memory = new Memory(comm);
+  Error *error = new Error(comm);
+
+  // command-line args
+
+  if (narg != 4) error->all("Syntax: lmpqst Niter in.lammps in.quest");
+
+  int niter = atoi(arg[1]);
+  n = strlen(arg[2]) + 1;
+  char *lammps_input = new char[n];
+  strcpy(lammps_input,arg[2]);
+  n = strlen(arg[3]) + 1;
+  char *quest_input = new char[n];
+  strcpy(quest_input,arg[3]);
+
+  // instantiate LAMMPS
+
+  LAMMPS *lmp = new LAMMPS(0,NULL,MPI_COMM_WORLD);
+
+  // create simulation in LAMMPS from in.lammps
+
+  lmp->input->file(lammps_input);
+
+  // make info avaiable to callback function
+
+  Info info;
+  info.me = me;
+  info.memory = memory;
+  info.lmp = lmp;
+  info.quest_input = quest_input;
+
+  // set callback to Quest inside fix external
+
+  int ifix = lmp->modify->find_fix("2");
+  FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
+  fix->set_callback(quest_callback,&info);
+
+  // run LAMMPS for Niter
+  // each time it needs forces, it will invoke quest_callback
+
+  sprintf(str,"run %d",niter);
+  lmp->input->one(str);
+
+  // clean up
+
+  delete lmp;
+
+  delete memory;
+  delete error;
+
+  delete [] lammps_input;
+  delete [] quest_input;
+
+  MPI_Finalize();
+}
+
+/* ----------------------------------------------------------------------
+   callback to Quest with atom IDs and coords from each proc
+   invoke Quest to compute forces, load them into f for LAMMPS to use
+   f can be NULL if proc owns no atoms
+------------------------------------------------------------------------- */
+
+void quest_callback(void *ptr, int ntimestep, int nlocal,
+		    int *id, double **x, double **f)
+{
+  int i,j;
+  char str[128];
+
+  Info *info = (Info *) ptr;
+
+  // boxlines = LAMMPS box size converted into Quest lattice vectors
+
+  char **boxlines = NULL;
+  if (info->me == 0) {
+    boxlines = new char*[3];
+    for (i = 0; i < 3; i++) boxlines[i] = new char[128];
+  }
+
+  double boxxlo = *((double *) lammps_extract_global(info->lmp,"boxxlo"));
+  double boxxhi = *((double *) lammps_extract_global(info->lmp,"boxxhi"));
+  double boxylo = *((double *) lammps_extract_global(info->lmp,"boxylo"));
+  double boxyhi = *((double *) lammps_extract_global(info->lmp,"boxyhi"));
+  double boxzlo = *((double *) lammps_extract_global(info->lmp,"boxzlo"));
+  double boxzhi = *((double *) lammps_extract_global(info->lmp,"boxzhi"));
+
+  double xprd = (boxxhi-boxxlo)/ANGSTROM_per_BOHR;
+  double yprd = (boxyhi-boxylo)/ANGSTROM_per_BOHR;
+  double zprd = (boxzhi-boxzlo)/ANGSTROM_per_BOHR;
+
+  if (info->me == 0) {
+    sprintf(boxlines[0],"%g %g %g\n",xprd,0.0,0.0);
+    sprintf(boxlines[1],"%g %g %g\n",0.0,yprd,0.0);
+    sprintf(boxlines[2],"%g %g %g\n",0.0,0.0,zprd);
+  }
+
+  // xlines = x for atoms on each proc converted to text lines
+  // xlines is suitable for insertion into Quest input file
+  // convert LAMMPS Angstroms to Quest bohr
+  
+  int natoms;
+  MPI_Allreduce(&nlocal,&natoms,1,MPI_INT,MPI_SUM,MPI_COMM_WORLD);
+
+  Many2One *lmp2qst = new Many2One(MPI_COMM_WORLD);
+  lmp2qst->setup(nlocal,id,natoms);
+
+  char **xlines = NULL;
+  double **xquest = NULL;
+  if (info->me == 0) {
+    xquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:xquest");
+    xlines = new char*[natoms];
+    for (i = 0; i < natoms; i++) xlines[i] = new char[128];
+  }
+
+  if (info->me == 0) lmp2qst->gather(&x[0][0],3,&xquest[0][0]);
+  else lmp2qst->gather(&x[0][0],3,NULL);
+
+  if (info->me == 0) {
+    for (i = 0; i < natoms; i++) {
+      xquest[i][0] /= ANGSTROM_per_BOHR;
+      xquest[i][1] /= ANGSTROM_per_BOHR;
+      xquest[i][2] /= ANGSTROM_per_BOHR;
+    }
+    for (i = 0; i < natoms; i++) {
+      sprintf(xlines[i],"%d %d %g %g %g\n",i+1,1,
+	      xquest[i][0],xquest[i][1],xquest[i][2]);
+    }
+  }
+
+  // one-processor tasks:
+  // whack all lcao.* files
+  // cp quest_input to lcao.in
+  // replace atom coords section of lcao.in with new atom coords
+  // run Quest on one proc, save screen output to file
+  // flines = atom forces extracted from Quest screen file
+  // fquest = atom forces
+  // convert Quest Ryd/bohr to LAMMPS eV/Angstrom
+  
+  char **flines = NULL;
+  double **fquest = NULL;
+  if (info->me == 0) {
+    fquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:fquest");
+    flines = new char*[natoms];
+    for (i = 0; i < natoms; i++) flines[i] = new char[128];
+  }
+
+  if (info->me == 0) {
+    system("rm lcao.*");
+    sprintf(str,"cp %s lcao.in",info->quest_input);
+    system(str);
+    sprintf(str,"cp %s lcao.x",QUOTE(QUEST));
+    system(str);
+    replace("lcao.in","primitive lattice vectors",3,boxlines);
+    replace("lcao.in","atom, type, position vector",natoms,xlines);
+    system("lcao.x > lcao.screen");
+    extract("lcao.screen","atom       x force          "
+	    "y force          z force",natoms,flines);
+    
+    int itmp;
+    for (i = 0; i < natoms; i++)
+      sscanf(flines[i],"%d %lg %lg %lg",&itmp,
+	     &fquest[i][0],&fquest[i][1],&fquest[i][2]);
+
+    for (i = 0; i < natoms; i++) {
+      fquest[i][0] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
+      fquest[i][1] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
+      fquest[i][2] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
+    }
+  }
+
+  // convert fquest on one proc into f for atoms on each proc
+
+  One2Many *qst2lmp = new One2Many(MPI_COMM_WORLD);
+  qst2lmp->setup(natoms,nlocal,id);
+  double *fvec = NULL;
+  if (f) fvec = &f[0][0];
+  if (info->me == 0) qst2lmp->scatter(&fquest[0][0],3,fvec);
+  else qst2lmp->scatter(NULL,3,fvec);
+
+  // clean up
+  // some data only exists on proc 0
+
+  delete lmp2qst;
+  delete qst2lmp;
+
+  info->memory->destroy_2d_double_array(xquest);
+  info->memory->destroy_2d_double_array(fquest);
+
+  if (boxlines) {
+    for (i = 0; i < 3; i++) delete [] boxlines[i];
+    delete [] boxlines;
+  }
+  if (xlines) {
+    for (i = 0; i < natoms; i++) delete [] xlines[i];
+    delete [] xlines;
+  }
+  if (flines) {
+    for (i = 0; i < natoms; i++) delete [] flines[i];
+    delete [] flines;
+  }
+}
diff --git a/examples/COUPLE/lammps_quest/lmpqst.d b/examples/COUPLE/lammps_quest/lmpqst.d
new file mode 100644
index 0000000000..2669c73337
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/lmpqst.d
@@ -0,0 +1,87 @@
+lmpqst.o: lmpqst.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
+  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
+  /usr/include/stdio.h /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h /usr/include/stdlib.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/string.h ../library/many2one.h \
+  /usr/local/include/mpi.h ../library/one2many.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/map \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_tree.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_algobase.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++config.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/os_defines.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstring \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstddef \
+  /usr/include/string.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/climits \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/limits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/syslimits.h \
+  /usr/include/limits.h /usr/include/bits/posix1_lim.h \
+  /usr/include/bits/local_lim.h /usr/include/linux/limits.h \
+  /usr/include/bits/posix2_lim.h /usr/include/bits/xopen_lim.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdlib \
+  /usr/include/stdlib.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/new \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/iosfwd \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++locale.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdio \
+  /usr/include/stdio.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/clocale \
+  /usr/include/locale.h /usr/include/bits/locale.h \
+  /usr/include/langinfo.h /usr/include/nl_types.h /usr/include/iconv.h \
+  /usr/include/libintl.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++io.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr-default.h \
+  /usr/include/pthread.h /usr/include/sched.h /usr/include/signal.h \
+  /usr/include/bits/initspin.h /usr/include/bits/sigthread.h \
+  /usr/include/unistd.h /usr/include/bits/posix_opt.h \
+  /usr/include/bits/environments.h /usr/include/bits/confname.h \
+  /usr/include/getopt.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cctype \
+  /usr/include/ctype.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stringfwd.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/postypes.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cwchar \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ctime \
+  /usr/include/stdint.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/functexcept.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception_defines.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_pair.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/type_traits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_types.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_funcs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/concept_check.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/debug/debug.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cassert \
+  /usr/include/assert.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ext/new_allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_construct.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_function.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/cpp_type_traits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_map.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_multimap.h \
+  ../library/files.h ../library/memory.h ../library/error.h lmppath.h \
+  /home/sjplimp/lammps/src/lammps.h /usr/local/include/mpi.h \
+  /home/sjplimp/lammps/src/library.h /home/sjplimp/lammps/src/input.h \
+  /home/sjplimp/lammps/src/pointers.h /home/sjplimp/lammps/src/lammps.h \
+  /home/sjplimp/lammps/src/modify.h /home/sjplimp/lammps/src/fix.h \
+  /home/sjplimp/lammps/src/fix_external.h /home/sjplimp/lammps/src/fix.h \
+  qstexe.h
diff --git a/examples/COUPLE/lammps_quest/log.lammps.1 b/examples/COUPLE/lammps_quest/log.lammps.1
new file mode 100644
index 0000000000..71e4ac56fc
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/log.lammps.1
@@ -0,0 +1,58 @@
+LAMMPS (20 Sep 2010)
+# LAMMPS input for coupling MD/Quantum
+
+units		metal
+dimension	3
+atom_style	atomic
+atom_modify	sort 0 0.0
+
+lattice		diamond 5.43
+Lattice spacing in x,y,z = 5.43 5.43 5.43
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
+  1 by 1 by 1 processor grid
+create_atoms	1 box
+Created 8 atoms
+mass		1 28.08
+
+velocity	all create 300.0 87293 loop geom
+
+fix		1 all nve
+fix		2 all external
+
+dump		1 all custom 1 dump.md id type x y z fx fy fz
+thermo		1
+run 10
+Memory usage per processor = 1.25982 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300            0            0    0.2714463    1810.9378 
+       1    298.22165            0            0   0.26983722    1800.2029 
+       2     293.2839            0            0   0.26536943    1770.3964 
+       3    286.18537            0            0   0.25894654    1727.5464 
+       4    277.61576            0            0   0.25119258    1675.8163 
+       5     267.3325            0            0   0.24188807    1613.7418 
+       6    254.94702            0            0   0.23068142    1538.9774 
+       7    240.91176            0            0   0.21798202    1454.2541 
+       8    226.27996            0            0   0.20474287    1365.9298 
+       9     212.1059            0            0   0.19191788    1280.3687 
+      10    199.27609            0            0   0.18030919     1202.922 
+Loop time of 80.663 on 1 procs for 10 steps with 8 atoms
+
+Pair  time (%) = 0 (0)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 4.91142e-05 (6.08882e-05)
+Outpt time (%) = 0.00111485 (0.0013821)
+Other time (%) = 80.6618 (99.9986)
+
+Nlocal:    8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/COUPLE/lammps_quest/log.lammps.4 b/examples/COUPLE/lammps_quest/log.lammps.4
new file mode 100644
index 0000000000..350878f60e
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/log.lammps.4
@@ -0,0 +1,58 @@
+LAMMPS (20 Sep 2010)
+# LAMMPS input for coupling MD/Quantum
+
+units		metal
+dimension	3
+atom_style	atomic
+atom_modify	sort 0 0.0
+
+lattice		diamond 5.43
+Lattice spacing in x,y,z = 5.43 5.43 5.43
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
+  1 by 2 by 2 processor grid
+create_atoms	1 box
+Created 8 atoms
+mass		1 28.08
+
+velocity	all create 300.0 87293 loop geom
+
+fix		1 all nve
+fix		2 all external
+
+dump		1 all custom 1 dump.md id type x y z fx fy fz
+thermo		1
+run 10
+Memory usage per processor = 1.25928 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300            0            0    0.2714463    1810.9378 
+       1    298.22166            0            0   0.26983722    1800.2029 
+       2    293.28391            0            0   0.26536944    1770.3964 
+       3    286.18538            0            0   0.25894655    1727.5464 
+       4    277.61578            0            0   0.25119259    1675.8164 
+       5    267.33252            0            0   0.24188809    1613.7419 
+       6    254.94703            0            0   0.23068143    1538.9774 
+       7    240.91175            0            0   0.21798202     1454.254 
+       8    226.27997            0            0   0.20474287    1365.9299 
+       9    212.10594            0            0   0.19191791    1280.3689 
+      10    199.27613            0            0   0.18030923    1202.9223 
+Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms
+
+Pair  time (%) = 0 (0)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000365376 (0.000457718)
+Outpt time (%) = 0.00169969 (0.00212925)
+Other time (%) = 79.8236 (99.9974)
+
+Nlocal:    2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    5 ave 5 max 5 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/COUPLE/lammps_quest/qstexe.h b/examples/COUPLE/lammps_quest/qstexe.h
new file mode 100644
index 0000000000..19d49bd7d9
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/qstexe.h
@@ -0,0 +1 @@
+#define QUEST /home/sjplimp/csrf/quest/src/lcao.x 
diff --git a/examples/COUPLE/lammps_quest/si_111.in b/examples/COUPLE/lammps_quest/si_111.in
new file mode 100644
index 0000000000..7c7eedfa48
--- /dev/null
+++ b/examples/COUPLE/lammps_quest/si_111.in
@@ -0,0 +1,161 @@
+do setup
+do iters
+do force
+no relax
+setup data
+title
+Si 1x1x1 unit cell
+functional
+PBE
+dimensions of system (0=cluster ... 3=bulk)
+3
+primitive lattice vectors
+10.261212 0.000000 0.000000
+0.000000 10.261212 0.000000
+0.000000 0.000000 10.261212
+grid dimensions
+10 10 10
+atom types
+1
+type number, label:
+ 1 Si_pbe
+notes5
+ Originally constructed by Peter A. Schultz, 12Apr01
+ potential generated by new Hamann program PUNSLDX
+ Cite use with: D.R. Hamann, unpublished.
+ Potential: "standard" setting out to l=2
+ Basis: amended Jun05 for better (2d/1d not 1d/1d) d-function
+effective nuclear charge (s2p2 to 10.0)
+  4.00000000d+00
+pseudopotentials: Lmax, and effective gaussian range
+  2   0.86000000d+00
+functional type used in generating potential:
+PBE
+radial mesh: number of points for local and non-local pot integrals
+  80  67
+mesh points for nuclear potential;  ham2dh
+     0.02500000  0.02696978  0.02909477  0.03138719  0.03386023  0.03652812
+     0.03940622  0.04251109  0.04586060  0.04947402  0.05337215  0.05757741
+     0.06211402  0.06700807  0.07228773  0.07798338  0.08412779  0.09075634
+     0.09790716  0.10562140  0.11394345  0.12292121  0.13260635  0.14305458
+     0.15432605  0.16648562  0.17960325  0.19375443  0.20902061  0.22548964
+     0.24325628  0.26242278  0.28309943  0.30540522  0.32946852  0.35542780
+     0.38343245  0.41364362  0.44623518  0.48139466  0.51932441  0.56024270
+     0.60438500  0.65200533  0.70337773  0.75879783  0.81858456  0.88308197
+     0.95266121  1.02772271  1.10869840  1.19605428  1.29029305  1.39195702
+     1.50163124  1.61994684  1.74758469  1.88527930  2.03382306  2.19407079
+     2.36694466  2.55343950  2.75462852  2.97166951  3.20581145  3.45840177
+     3.73089402  4.02485632  4.34198031  4.68409093  5.05315693  5.45130215
+     5.88081777  6.34417553  6.84404189  7.38329340  7.96503329  8.59260927
+     9.26963282 10.00000000
+radwts: weights for radial points
+     0.00189603  0.00204542  0.00220659  0.00238045  0.00256800  0.00277034
+     0.00298862  0.00322410  0.00347813  0.00375218  0.00404781  0.00436675
+     0.00471081  0.00508198  0.00548240  0.00591436  0.00638036  0.00688308
+     0.00742541  0.00801047  0.00864162  0.00932251  0.01005704  0.01084945
+     0.01170429  0.01262649  0.01362135  0.01469459  0.01585240  0.01710143
+     0.01844888  0.01990249  0.02147064  0.02316234  0.02498733  0.02695611
+     0.02908002  0.03137128  0.03384307  0.03650961  0.03938625  0.04248955
+     0.04583736  0.04944895  0.05334510  0.05754823  0.06208254  0.06697411
+     0.07225109  0.07794385  0.08408515  0.09071034  0.09785753  0.10556786
+     0.11388570  0.12285891  0.13253914  0.14298208  0.15424783  0.16640123
+     0.17951222  0.19365623  0.20891467  0.22537535  0.24313298  0.26228977
+     0.28295594  0.30525043  0.32930153  0.35524766  0.38323811  0.41343397
+     0.44600900  0.48115067  0.51906119  0.55995874  0.60407867  0.65167486
+     0.70302122  0.75841323
+non-local potential: l,potential*integration weight
+ 0   0.62022930  0.62128855  0.62243016  0.62366033  0.62498568  0.62641328
+     0.62795061  0.62960563  0.63138673  0.63330275  0.63536294  0.63757692
+     0.63995464  0.64250630  0.64524218  0.64817253  0.65130735  0.65465605
+     0.65822713  0.66202767  0.66606269  0.67033437  0.67484108  0.67957602
+     0.68452576  0.68966817  0.69497006  0.70038419  0.70584566  0.71126756
+     0.71653578  0.72150290  0.72598113  0.72973436  0.73246932  0.73382636
+     0.73337030  0.73058243  0.72485505  0.71549107  0.70171167  0.68267654
+     0.65752236  0.62542611  0.58570073  0.53792896  0.48213811  0.41900888
+     0.35009536  0.27800640  0.20646172  0.14009458  0.08384960  0.04186877
+     0.01596164  0.00423035  0.00115036  0.00066636  0.00047879  0.00029939
+     0.00016329  0.00007995  0.00003517  0.00001362  0.00000445  0.00000111
+     0.00000016  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+     0.00000000  0.00000000
+non-local potential: l,potential*integration weight
+ 1   0.59551624  0.59463303  0.59368033  0.59265268  0.59154422  0.59034862
+     0.58905906  0.58766819  0.58616811  0.58455033  0.58280567  0.58092430
+     0.57889565  0.57670833  0.57435015  0.57180802  0.56906791  0.56611482
+     0.56293268  0.55950435  0.55581158  0.55183493  0.54755377  0.54294628
+     0.53798942  0.53265896  0.52692951  0.52077458  0.51416671  0.50707751
+     0.49947790  0.49133817  0.48262822  0.47331766  0.46337588  0.45277197
+     0.44147437  0.42945016  0.41666374  0.40307468  0.38863443  0.37328165
+     0.35693601  0.33949042  0.32080256  0.30068740  0.27891443  0.25521609
+     0.22931791  0.20100526  0.17024474  0.13737521  0.10336405  0.07007167
+     0.04035673  0.01767907  0.00470635  0.00076638  0.00047880  0.00029939
+     0.00016329  0.00007995  0.00003517  0.00001362  0.00000445  0.00000111
+     0.00000016  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+     0.00000000  0.00000000
+non-local potential: l,potential*integration weight
+ 2   0.56305372  0.55961728  0.55591134  0.55191498  0.54760572  0.54295941
+     0.53795013  0.53255008  0.52672947  0.52045641  0.51369682  0.50641433
+     0.49857022  0.49012333  0.48103004  0.47124429  0.46071759  0.44939919
+     0.43723624  0.42417413  0.41015690  0.39512792  0.37903070  0.36181001
+     0.34341340  0.32379300  0.30290805  0.28072780  0.25723539  0.23243242
+     0.20634465  0.17902876  0.15058041  0.12114359  0.09092117  0.06018665
+     0.02929636 -0.00129833 -0.03104046 -0.05926034 -0.08517498 -0.10789810
+    -0.12646610 -0.13988656 -0.14721657 -0.14767751 -0.14080976 -0.12666296
+    -0.10600305 -0.08049270 -0.05276798 -0.02629475 -0.00486427  0.00837657
+     0.01228139  0.00892332  0.00342796  0.00074936  0.00047880  0.00029939
+     0.00016329  0.00007995  0.00003517  0.00001362  0.00000445  0.00000111
+     0.00000016  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+     0.00000000  0.00000000
+number of radial functions  **** Si PBE Ham-II basis 20Feb01-PAS ****
+ 5
+angular momentum, number of alphas
+ 0  4
+alphas - s - 4s/2/4s407 (bulk Si dzp Eopt+reopt c1)
+  0.10460000d+00  0.27226300d+00  1.30050800d+00  2.60103000d+00
+wave function coefficients
+  0.20995300d+00  0.55978200d+00 -0.99128200d+00  0.33487100d+00
+angular momentum, number of alphas
+ 1  3
+alphas - p - 3p/2/3p492 (bulk Si dzp Eopt + reopt c1)
+  0.09424100d+00  0.31767900d+00  1.56114500d+00
+wave function coefficients
+  0.06761600d+00  0.31821200d+00 -0.06638300d+00
+angular momentum, number of alphas
+ 0  1
+alphas - s - second zeta s polarization
+  0.10460000d+00
+wave function coefficients
+  1.00000000d+00
+angular momentum, number of alphas
+ 1  1
+alphas - p - second zeta p polarization
+  0.09424100d+00
+wave function coefficients
+  1.00000000d+00
+angular momentum, number of alphas
+ 2  2
+alphas - d - angular polarization (dzp Eopt)
+  0.32000000d+00  1.40000000d+00
+wave function coefficients
+  0.31557000d+00  1.00000000d+00
+shell occupancies for this silicon, Si: s(2.00)p(2.00)
+     2.00000000  2.00000000  0.00000000  0.00000000  0.00000000  0.00000000
+end atom file
+number of atoms in unit cell
+8
+atom, type, position vector
+1 1   0.0000000000   0.0000000000   0.0000000000
+2 1   5.1306060590   5.1306060590   0.0000000000
+3 1   5.1306060590   0.0000000000   5.1306060590
+4 1   0.0000000000   5.1306060590   5.1306060590
+5 1   2.5653030295   2.5653030295   2.5653030295
+6 1   7.6959090885   7.6959090885   2.5653030295
+7 1   7.6959090885   2.5653030295   7.6959090885
+8 1   2.5653030295   7.6959090885   7.6959090885
+kgrid
+0 0 0
+end setup phase data
+run phase input data
+end of run phase data
diff --git a/examples/COUPLE/lammps_spparks/Makefile.g++ b/examples/COUPLE/lammps_spparks/Makefile.g++
new file mode 100644
index 0000000000..df90a14e4a
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/Makefile.g++
@@ -0,0 +1,48 @@
+# Makefile for grain growth via LAMMPS <-> SPPARKS coupling
+
+SHELL = /bin/sh
+
+# System-specific settings
+
+LAMMPS =	/home/sjplimp/lammps
+SPPARKS =	/home/sjplimp/spparks
+
+CC =		g++
+CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK -I../library
+DEPFLAGS =	-M
+LINK =		g++
+LINKFLAGS =	-g -O -L../library -L${LAMMPS}/src -L${SPPARKS}/src
+USRLIB =	-lcouple -llmp_g++ -lspk_g++ 
+SYSLIB =	-lfftw -lmpich -lpthread
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SIZE =		size
+
+# Files
+
+EXE = 	lmpspk
+SRC =	$(wildcard *.cpp)
+INC =	$(wildcard *.h)
+OBJ = 	$(SRC:.cpp=.o)
+
+# Targets
+
+lmpspk:	$(OBJ)
+	$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+clean:
+	rm $(EXE) *.o
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CC) $(CCFLAGS) -c $<
+
+%.d:%.cpp
+	$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+include $(DEPENDS)
diff --git a/examples/COUPLE/lammps_spparks/README b/examples/COUPLE/lammps_spparks/README
new file mode 100644
index 0000000000..239a8042e3
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/README
@@ -0,0 +1,71 @@
+This directory has an application that models grain growth in the
+presence of strain.  The grain growth is simulated by a Potts model in
+a kinetic Monte Carlo code SPPARKS.  Clusters of like spins on a
+lattice represent grains.  The Hamiltonian for the energy due of a
+collection of spins includes a strain term and is described on this
+page in the SPPARKS documentation:
+
+http://www.sandia.gov/~sjplimp/spparks/doc/app_potts_strain.html.
+
+The strain is computed by LAMMPS as a particle displacement where
+pairs of atoms across a grain boundary are of different types and thus
+push off from each other due to a Lennard-Jones sigma between
+particles of different types that is larger than the sigma between
+particles of the same type (interior to grains).
+
+lmpspk.cpp	    main program
+		    it links LAMMPS and SPPARKS as libraries
+in.spparks	    SPPARKS input script, without the run command
+lmppath.h	    contains path to LAMMPS home directory
+spkpath.h	    contains path to SPPARKS home directory
+
+After editing the Makefile, lmppath.h, and spkpath.h to make them
+suitable for your box, type:
+
+g++ -f Makefile.g++
+
+and you should get the lmpspk executable.
+
+NOTE: To build and run this coupled application, you must of course,
+have SPPARKS built on your system.  It's WWW site is
+http://www.sandia.gov/~sjplimp/spparks.html.  It is an open-source
+code, written by two of the LAMMPS authors.
+
+You can run lmpspk in serial or parallel as:
+
+% lmpspk Niter Ndelta Sfactor in.spparks
+% mpirun -np 4 lmpspk Niter Ndelta Sfactor in.spparks
+
+where
+
+Niter = # of outer iterations
+Ndelta = time to run MC in each iteration
+Sfactor = multiplier on strain effect
+in.spparks = SPPARKS input script
+
+The log files are for this run:
+
+% lmpspk 20 10.0 1 in.spparks
+
+This application is an example of a coupling where the driver code
+(lmpspk) alternates back and forth between the 2 applications (LAMMPS
+and SPPARKS).  Each outer timestep in the driver code, the following
+tasks are performed.  One code (SPPARKS) is invoked for a few Monte
+Carlo steps.  Some of its output (spin state) is passed to the other
+code (LAMMPS) as input (atom type).  The the other code (LAMMPS) is
+invoked for a few timesteps.  Some of its output (atom coords) is
+massaged to become an input (per-atom strain) for the original code
+(SPPARKS).
+
+The driver code launches both SPPARKS and LAMMPS in parallel and they
+both decompose their spatial domains in the same manner.  The datums
+in SPPARKS (lattice sites) are the same as the datums in LAMMPS
+(coarse-grained particles).  If this were not the case, more
+sophisticated inter-code communication could be performed.
+
+You can look at the log files in the directory to see sample LAMMPS
+and SPPARKS output for this simulation.  Dump files produced by the
+run are stored as dump.mc and dump.md.  The image*.png files show
+snapshots from both the LAMMPS and SPPARKS output.  Note that the
+in.lammps and data.lammps files are not inputs; they are generated by
+the lmpspk driver.
diff --git a/examples/COUPLE/lammps_spparks/dump.mc b/examples/COUPLE/lammps_spparks/dump.mc
new file mode 100644
index 0000000000..598f9e5ca9
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/dump.mc
@@ -0,0 +1,52689 @@
+ITEM: TIMESTEP
+0          0
+ITEM: NUMBER OF ATOMS
+2500
+ITEM: BOX BOUNDS
+0 50
+0 50
+-0.5 0.5
+ITEM: ATOMS id type x y z
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diff --git a/examples/COUPLE/lammps_spparks/dump.md b/examples/COUPLE/lammps_spparks/dump.md
new file mode 100644
index 0000000000..bdfe95c1ed
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/dump.md
@@ -0,0 +1,52689 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
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+ITEM: BOX BOUNDS
+0 50
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diff --git a/examples/COUPLE/lammps_spparks/in.lammps b/examples/COUPLE/lammps_spparks/in.lammps
new file mode 100644
index 0000000000..892ee492eb
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/in.lammps
@@ -0,0 +1,114 @@
+units lj
+dimension 2
+atom_style atomic
+
+read_data data.lammps
+mass * 1.0
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.2
+pair_coeff 1 1 1.0 1.0
+pair_coeff 2 2 1.0 1.0
+pair_coeff 3 3 1.0 1.0
+pair_coeff 4 4 1.0 1.0
+pair_coeff 5 5 1.0 1.0
+pair_coeff 6 6 1.0 1.0
+pair_coeff 7 7 1.0 1.0
+pair_coeff 8 8 1.0 1.0
+pair_coeff 9 9 1.0 1.0
+pair_coeff 10 10 1.0 1.0
+pair_coeff 11 11 1.0 1.0
+pair_coeff 12 12 1.0 1.0
+pair_coeff 13 13 1.0 1.0
+pair_coeff 14 14 1.0 1.0
+pair_coeff 15 15 1.0 1.0
+pair_coeff 16 16 1.0 1.0
+pair_coeff 17 17 1.0 1.0
+pair_coeff 18 18 1.0 1.0
+pair_coeff 19 19 1.0 1.0
+pair_coeff 20 20 1.0 1.0
+pair_coeff 21 21 1.0 1.0
+pair_coeff 22 22 1.0 1.0
+pair_coeff 23 23 1.0 1.0
+pair_coeff 24 24 1.0 1.0
+pair_coeff 25 25 1.0 1.0
+pair_coeff 26 26 1.0 1.0
+pair_coeff 27 27 1.0 1.0
+pair_coeff 28 28 1.0 1.0
+pair_coeff 29 29 1.0 1.0
+pair_coeff 30 30 1.0 1.0
+pair_coeff 31 31 1.0 1.0
+pair_coeff 32 32 1.0 1.0
+pair_coeff 33 33 1.0 1.0
+pair_coeff 34 34 1.0 1.0
+pair_coeff 35 35 1.0 1.0
+pair_coeff 36 36 1.0 1.0
+pair_coeff 37 37 1.0 1.0
+pair_coeff 38 38 1.0 1.0
+pair_coeff 39 39 1.0 1.0
+pair_coeff 40 40 1.0 1.0
+pair_coeff 41 41 1.0 1.0
+pair_coeff 42 42 1.0 1.0
+pair_coeff 43 43 1.0 1.0
+pair_coeff 44 44 1.0 1.0
+pair_coeff 45 45 1.0 1.0
+pair_coeff 46 46 1.0 1.0
+pair_coeff 47 47 1.0 1.0
+pair_coeff 48 48 1.0 1.0
+pair_coeff 49 49 1.0 1.0
+pair_coeff 50 50 1.0 1.0
+pair_coeff 51 51 1.0 1.0
+pair_coeff 52 52 1.0 1.0
+pair_coeff 53 53 1.0 1.0
+pair_coeff 54 54 1.0 1.0
+pair_coeff 55 55 1.0 1.0
+pair_coeff 56 56 1.0 1.0
+pair_coeff 57 57 1.0 1.0
+pair_coeff 58 58 1.0 1.0
+pair_coeff 59 59 1.0 1.0
+pair_coeff 60 60 1.0 1.0
+pair_coeff 61 61 1.0 1.0
+pair_coeff 62 62 1.0 1.0
+pair_coeff 63 63 1.0 1.0
+pair_coeff 64 64 1.0 1.0
+pair_coeff 65 65 1.0 1.0
+pair_coeff 66 66 1.0 1.0
+pair_coeff 67 67 1.0 1.0
+pair_coeff 68 68 1.0 1.0
+pair_coeff 69 69 1.0 1.0
+pair_coeff 70 70 1.0 1.0
+pair_coeff 71 71 1.0 1.0
+pair_coeff 72 72 1.0 1.0
+pair_coeff 73 73 1.0 1.0
+pair_coeff 74 74 1.0 1.0
+pair_coeff 75 75 1.0 1.0
+pair_coeff 76 76 1.0 1.0
+pair_coeff 77 77 1.0 1.0
+pair_coeff 78 78 1.0 1.0
+pair_coeff 79 79 1.0 1.0
+pair_coeff 80 80 1.0 1.0
+pair_coeff 81 81 1.0 1.0
+pair_coeff 82 82 1.0 1.0
+pair_coeff 83 83 1.0 1.0
+pair_coeff 84 84 1.0 1.0
+pair_coeff 85 85 1.0 1.0
+pair_coeff 86 86 1.0 1.0
+pair_coeff 87 87 1.0 1.0
+pair_coeff 88 88 1.0 1.0
+pair_coeff 89 89 1.0 1.0
+pair_coeff 90 90 1.0 1.0
+pair_coeff 91 91 1.0 1.0
+pair_coeff 92 92 1.0 1.0
+pair_coeff 93 93 1.0 1.0
+pair_coeff 94 94 1.0 1.0
+pair_coeff 95 95 1.0 1.0
+pair_coeff 96 96 1.0 1.0
+pair_coeff 97 97 1.0 1.0
+pair_coeff 98 98 1.0 1.0
+pair_coeff 99 99 1.0 1.0
+pair_coeff 100 100 1.0 1.0
+
+compute da all displace/atom
+
+dump 1 all atom 10 dump.md
+thermo 1
diff --git a/examples/COUPLE/lammps_spparks/in.spparks b/examples/COUPLE/lammps_spparks/in.spparks
new file mode 100644
index 0000000000..c2bb5b74b2
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/in.spparks
@@ -0,0 +1,23 @@
+# SPPARKS input for coupling MD/MC
+
+seed		 56789
+
+app_style	 potts/strain 100
+
+dimension	 2
+lattice		 sq/8n 1.0
+region		 box block 0 50 0 50 -0.5 0.5
+create_box	 box
+create_sites	 box
+set		 site range 1 100
+set		 d1 value 0.0
+
+sector		 yes
+solve_style      tree
+
+diag_style       energy
+
+temperature	 1.0
+
+stats            10.0
+dump             1 10.0 dump.mc
diff --git a/examples/COUPLE/lammps_spparks/lmppath.h b/examples/COUPLE/lammps_spparks/lmppath.h
new file mode 100644
index 0000000000..73f304abce
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/lmppath.h
@@ -0,0 +1 @@
+#define LMPPATH /home/sjplimp/lammps 
diff --git a/examples/COUPLE/lammps_spparks/lmpspk.cpp b/examples/COUPLE/lammps_spparks/lmpspk.cpp
new file mode 100644
index 0000000000..da6d252369
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/lmpspk.cpp
@@ -0,0 +1,223 @@
+// lmpspk = umbrella driver to couple LAMMPS + SPPARKS
+//          for a strain-induced grain growth model
+
+// Syntax: lmpspk Niter Ndelta Sfactor in.spparks
+//         Niter = # of outer iterations
+//         Ndelta = time to run MC in each iteration
+//         Sfactor = multiplier on strain effect
+//         in.spparks = SPPARKS input script
+
+#include "mpi.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+
+#include "lammps_data_write.h"
+#include "many2many.h"
+#include "memory.h"
+#include "error.h"
+
+#define QUOTE_(x) #x
+#define QUOTE(x) QUOTE_(x)
+
+#include "spkpath.h"
+#include QUOTE(SPKPATH/src/spparks.h)
+#include QUOTE(SPKPATH/src/library.h)
+#include QUOTE(SPKPATH/src/input.h)
+
+#include "lmppath.h"
+#include QUOTE(LMPPATH/src/lammps.h)
+#include QUOTE(LMPPATH/src/library.h)
+#include QUOTE(LMPPATH/src/input.h)
+#include QUOTE(LMPPATH/src/modify.h)
+#include QUOTE(LMPPATH/src/compute.h)
+
+using namespace SPPARKS_NS;
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+int main(int narg, char **arg)
+{
+  int i,n;
+  char str[128];
+
+  // setup MPI
+
+  MPI_Init(&narg,&arg);
+  MPI_Comm comm = MPI_COMM_WORLD;
+
+  int me,nprocs;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+
+  Memory *memory = new Memory(comm);
+  Error *error = new Error(comm);
+
+  // command-line args
+
+  if (narg != 5) 
+    error->all("Syntax: lmpspk Niter Ndelta Sfactor in.spparks");
+
+  int niter = atoi(arg[1]);
+  double delta = atof(arg[2]);
+  double sfactor = atof(arg[3]);
+  n = strlen(arg[4]) + 1;
+  char *spparks_input = new char[n];
+  strcpy(spparks_input,arg[4]);
+
+  // instantiate LAMMPS and SPPARKS
+
+  SPPARKS *spk = new SPPARKS(0,NULL,MPI_COMM_WORLD);
+  LAMMPS *lmp = new LAMMPS(0,NULL,MPI_COMM_WORLD);
+
+  // create simulation in SPPARKS from in.spparks
+
+  spk->input->file(spparks_input);
+
+  // extract permanent info from SPPARKS
+
+  int dimension,nglobal,nlocal_spparks,nspins;
+  double boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi;
+  int *id_spparks,*spins;
+  double **xyz;
+  double *strain;
+
+  dimension = *((int *) spparks_extract(spk,"dimension"));
+  nglobal = *((int *) spparks_extract(spk,"nglobal"));
+  nlocal_spparks = *((int *) spparks_extract(spk,"nlocal"));
+
+  boxxlo = *((double *) spparks_extract(spk,"boxxlo"));
+  boxxhi = *((double *) spparks_extract(spk,"boxxhi"));
+  boxylo = *((double *) spparks_extract(spk,"boxylo"));
+  boxyhi = *((double *) spparks_extract(spk,"boxyhi"));
+  if (dimension == 3) {
+    boxzlo = *((double *) spparks_extract(spk,"boxzlo"));
+    boxzhi = *((double *) spparks_extract(spk,"boxzhi"));
+  } else {
+    boxzlo = -0.5;
+    boxzhi = 0.5;
+  }
+
+  id_spparks = (int *) spparks_extract(spk,"id");
+  spins = (int *) spparks_extract(spk,"site");
+  xyz = (double **) spparks_extract(spk,"xyz");
+
+  nspins = *((int *) spparks_extract(spk,"nspins"));
+  strain = (double *) spparks_extract(spk,"strain");
+
+  // write a LAMMPS input script using SPPARKS params
+
+  if (me == 0) {
+    FILE *fp = fopen("in.lammps","w");
+    if (fp == NULL) error->one("Could not create LAMMPS input script");
+
+    fprintf(fp,"units lj\n");
+    sprintf(str,"dimension %d\n",dimension);
+    fprintf(fp,str);
+    fprintf(fp,"atom_style atomic\n\n");
+    
+    fprintf(fp,"read_data data.lammps\n");
+    fprintf(fp,"mass * 1.0\n\n");
+    
+    fprintf(fp,"pair_style lj/cut 2.5\n");
+    fprintf(fp,"pair_coeff * * 1.0 1.2\n");
+    for (i = 0; i < nspins; i++) {
+      sprintf(str,"pair_coeff %d %d 1.0 1.0\n",i+1,i+1);
+      fprintf(fp,str);
+    }
+    fprintf(fp,"\n");
+
+    fprintf(fp,"compute da all displace/atom\n\n");
+    fprintf(fp,"dump 1 all atom 10 dump.md\n");
+    fprintf(fp,"thermo 1\n");
+
+    fclose(fp);
+  }
+
+  // write a LAMMPS data file using SPPARKS data
+
+  LAMMPSDataWrite *lwd = new LAMMPSDataWrite(MPI_COMM_WORLD);
+  lwd->file("data.lammps");
+  lwd->header("%d atoms",nglobal);
+  lwd->header("%d atom types",nspins);
+  lwd->header("%g %g xlo xhi",boxxlo,boxxhi);
+  lwd->header("%g %g ylo yhi",boxylo,boxyhi);
+  lwd->header("%g %g zlo zhi",boxzlo,boxzhi);
+  lwd->atoms(nlocal_spparks);
+  lwd->atoms(id_spparks);
+  lwd->atoms(spins);
+  lwd->atoms(3,xyz);
+  lwd->execute();
+  delete lwd;
+
+  // create simulation in LAMMPS from created input script
+
+  lmp->input->file("in.lammps");
+
+  // create transfer operators
+
+  Many2Many *spk2lmp = new Many2Many(MPI_COMM_WORLD);
+  Many2Many *lmp2spk = new Many2Many(MPI_COMM_WORLD);
+
+  // timestep loop
+  // run SPPARKS for delta time
+  // use SPPARKS spins to reset LAMMPS atom types
+  // perform LAMMPS minimization
+  // use atom displacements to reset strain values in SPPARKS
+  // realloc displace as necessary since nlocal_lammps may change
+  // re-create both xfers every iteration since LAMMPS may migrate atoms
+
+  int nmax = 0;
+  double *displace = NULL;
+  
+  int nlocal_lammps;
+  int *id_lammps,*type;
+  double **displace_lammps;
+
+  for (int iter = 0; iter < niter; iter++) {
+    sprintf(str,"run %g",delta);
+    spk->input->one(str);
+
+    nlocal_lammps = *((int *) lammps_extract_global(lmp,"nlocal"));
+    id_lammps = (int *) lammps_extract_atom(lmp,"id");
+    type = (int *) lammps_extract_atom(lmp,"type");
+
+    spk2lmp->setup(nlocal_spparks,id_spparks,nlocal_lammps,id_lammps);
+    spk2lmp->exchange(spins,type);
+
+    lmp->input->one("minimize 0.001 0.001 10 1000");
+
+    nlocal_lammps = *((int *) lammps_extract_global(lmp,"nlocal"));
+    id_lammps = (int *) lammps_extract_atom(lmp,"id");
+    displace_lammps = (double **) lammps_extract_compute(lmp,"da",1,2);
+
+    if (nlocal_lammps > nmax) {
+      memory->sfree(displace);
+      nmax = nlocal_lammps;
+      displace = (double *) 
+	memory->smalloc(nmax*sizeof(double),"lmpspk:displace");
+    }
+
+    for (i = 0; i < nlocal_lammps; i++)
+      displace[i] = sfactor*displace_lammps[i][3];
+
+    lmp2spk->setup(nlocal_lammps,id_lammps,nlocal_spparks,id_spparks);
+    lmp2spk->exchange(displace,strain);
+  }
+
+  memory->sfree(displace);
+
+  // clean up
+
+  delete spk2lmp;
+  delete lmp2spk;
+  delete spk;
+  delete lmp;
+
+  delete [] spparks_input;
+  delete memory;
+  delete error;
+
+  MPI_Finalize();
+}
diff --git a/examples/COUPLE/lammps_spparks/lmpspk.d b/examples/COUPLE/lammps_spparks/lmpspk.d
new file mode 100644
index 0000000000..9cdd640bc3
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/lmpspk.d
@@ -0,0 +1,31 @@
+lmpspk.o: lmpspk.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
+  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
+  /usr/include/stdio.h /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h /usr/include/stdlib.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/string.h \
+  ../library/lammps_data_write.h ../library/send2one.h \
+  /usr/local/include/mpi.h /usr/include/stdio.h ../library/many2many.h \
+  ../library/memory.h ../library/error.h spkpath.h \
+  /home/sjplimp/spparks/src/spparks.h /usr/local/include/mpi.h \
+  /usr/include/stdio.h /home/sjplimp/spparks/src/library.h \
+  /home/sjplimp/spparks/src/input.h /home/sjplimp/spparks/src/pointers.h \
+  /home/sjplimp/spparks/src/spparks.h lmppath.h \
+  /home/sjplimp/lammps/src/lammps.h /usr/local/include/mpi.h \
+  /usr/include/stdio.h /home/sjplimp/lammps/src/library.h \
+  /home/sjplimp/lammps/src/input.h /home/sjplimp/lammps/src/pointers.h \
+  /home/sjplimp/lammps/src/lammps.h /home/sjplimp/lammps/src/modify.h \
+  /home/sjplimp/lammps/src/compute.h
diff --git a/examples/COUPLE/lammps_spparks/log.lammps.1 b/examples/COUPLE/lammps_spparks/log.lammps.1
new file mode 100644
index 0000000000..ea0a2621a7
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/log.lammps.1
@@ -0,0 +1,978 @@
+LAMMPS (20 Sep 2010)
+units lj
+dimension 2
+atom_style atomic
+
+read_data data.lammps
+  orthogonal box = (0 0 -0.5) to (50 50 0.5)
+  1 by 1 by 1 processor grid
+  2500 atoms
+mass * 1.0
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.2
+pair_coeff 1 1 1.0 1.0
+pair_coeff 2 2 1.0 1.0
+pair_coeff 3 3 1.0 1.0
+pair_coeff 4 4 1.0 1.0
+pair_coeff 5 5 1.0 1.0
+pair_coeff 6 6 1.0 1.0
+pair_coeff 7 7 1.0 1.0
+pair_coeff 8 8 1.0 1.0
+pair_coeff 9 9 1.0 1.0
+pair_coeff 10 10 1.0 1.0
+pair_coeff 11 11 1.0 1.0
+pair_coeff 12 12 1.0 1.0
+pair_coeff 13 13 1.0 1.0
+pair_coeff 14 14 1.0 1.0
+pair_coeff 15 15 1.0 1.0
+pair_coeff 16 16 1.0 1.0
+pair_coeff 17 17 1.0 1.0
+pair_coeff 18 18 1.0 1.0
+pair_coeff 19 19 1.0 1.0
+pair_coeff 20 20 1.0 1.0
+pair_coeff 21 21 1.0 1.0
+pair_coeff 22 22 1.0 1.0
+pair_coeff 23 23 1.0 1.0
+pair_coeff 24 24 1.0 1.0
+pair_coeff 25 25 1.0 1.0
+pair_coeff 26 26 1.0 1.0
+pair_coeff 27 27 1.0 1.0
+pair_coeff 28 28 1.0 1.0
+pair_coeff 29 29 1.0 1.0
+pair_coeff 30 30 1.0 1.0
+pair_coeff 31 31 1.0 1.0
+pair_coeff 32 32 1.0 1.0
+pair_coeff 33 33 1.0 1.0
+pair_coeff 34 34 1.0 1.0
+pair_coeff 35 35 1.0 1.0
+pair_coeff 36 36 1.0 1.0
+pair_coeff 37 37 1.0 1.0
+pair_coeff 38 38 1.0 1.0
+pair_coeff 39 39 1.0 1.0
+pair_coeff 40 40 1.0 1.0
+pair_coeff 41 41 1.0 1.0
+pair_coeff 42 42 1.0 1.0
+pair_coeff 43 43 1.0 1.0
+pair_coeff 44 44 1.0 1.0
+pair_coeff 45 45 1.0 1.0
+pair_coeff 46 46 1.0 1.0
+pair_coeff 47 47 1.0 1.0
+pair_coeff 48 48 1.0 1.0
+pair_coeff 49 49 1.0 1.0
+pair_coeff 50 50 1.0 1.0
+pair_coeff 51 51 1.0 1.0
+pair_coeff 52 52 1.0 1.0
+pair_coeff 53 53 1.0 1.0
+pair_coeff 54 54 1.0 1.0
+pair_coeff 55 55 1.0 1.0
+pair_coeff 56 56 1.0 1.0
+pair_coeff 57 57 1.0 1.0
+pair_coeff 58 58 1.0 1.0
+pair_coeff 59 59 1.0 1.0
+pair_coeff 60 60 1.0 1.0
+pair_coeff 61 61 1.0 1.0
+pair_coeff 62 62 1.0 1.0
+pair_coeff 63 63 1.0 1.0
+pair_coeff 64 64 1.0 1.0
+pair_coeff 65 65 1.0 1.0
+pair_coeff 66 66 1.0 1.0
+pair_coeff 67 67 1.0 1.0
+pair_coeff 68 68 1.0 1.0
+pair_coeff 69 69 1.0 1.0
+pair_coeff 70 70 1.0 1.0
+pair_coeff 71 71 1.0 1.0
+pair_coeff 72 72 1.0 1.0
+pair_coeff 73 73 1.0 1.0
+pair_coeff 74 74 1.0 1.0
+pair_coeff 75 75 1.0 1.0
+pair_coeff 76 76 1.0 1.0
+pair_coeff 77 77 1.0 1.0
+pair_coeff 78 78 1.0 1.0
+pair_coeff 79 79 1.0 1.0
+pair_coeff 80 80 1.0 1.0
+pair_coeff 81 81 1.0 1.0
+pair_coeff 82 82 1.0 1.0
+pair_coeff 83 83 1.0 1.0
+pair_coeff 84 84 1.0 1.0
+pair_coeff 85 85 1.0 1.0
+pair_coeff 86 86 1.0 1.0
+pair_coeff 87 87 1.0 1.0
+pair_coeff 88 88 1.0 1.0
+pair_coeff 89 89 1.0 1.0
+pair_coeff 90 90 1.0 1.0
+pair_coeff 91 91 1.0 1.0
+pair_coeff 92 92 1.0 1.0
+pair_coeff 93 93 1.0 1.0
+pair_coeff 94 94 1.0 1.0
+pair_coeff 95 95 1.0 1.0
+pair_coeff 96 96 1.0 1.0
+pair_coeff 97 97 1.0 1.0
+pair_coeff 98 98 1.0 1.0
+pair_coeff 99 99 1.0 1.0
+pair_coeff 100 100 1.0 1.0
+
+compute da all displace/atom
+
+dump 1 all atom 10 dump.md
+thermo 1
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.85036 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0    9.3150455            0    9.3150455    97.103602 
+       1            0    3.0727032            0    3.0727032    56.391395 
+       2            0    2.4831365            0    2.4831365    52.450383 
+       3            0    2.1851987            0    2.1851987    50.430755 
+       4            0    1.9671681            0    1.9671681    48.939108 
+       5            0    1.8292753            0    1.8292753    47.969182 
+       6            0    1.7386325            0    1.7386325    47.341991 
+       7            0    1.6672907            0    1.6672907    46.865385 
+       8            0    1.6046164            0    1.6046164    46.429986 
+       9            0    1.5099314            0    1.5099314    45.748095 
+      10            0    1.4106898            0    1.4106898    45.035856 
+Loop time of 0.035866 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         9.31504545511      1.50993136661      1.41068980202
+  Force two-norm initial, final = 14635.9 857.658
+  Force max component initial, final = 332.921 80.6474
+  Final line search alpha, max atom move = 0.0003705 0.0298798
+  Iterations, force evaluations = 10 17
+
+Pair  time (%) = 0.0250154 (69.7467)
+Neigh time (%) = 0.00361013 (10.0656)
+Comm  time (%) = 0.000285625 (0.796368)
+Outpt time (%) = 0.00396585 (11.0574)
+Other time (%) = 0.00298905 (8.33394)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    526 ave 526 max 526 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27247 ave 27247 max 27247 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27247
+Ave neighs/atom = 10.8988
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10            0    12.002101            0    12.002101    114.02687 
+      11            0    5.3220163            0    5.3220163    70.950301 
+      12            0    4.1162407            0    4.1162407    62.953059 
+      13            0    3.2208482            0    3.2208482    56.887942 
+      14            0    2.8397825            0    2.8397825    54.301623 
+      15            0     2.019668            0     2.019668    48.619305 
+      16            0    1.8710381            0    1.8710381    47.601138 
+      17            0    1.5160328            0    1.5160328    45.108872 
+      18            0    1.3630386            0    1.3630386     44.05177 
+      19            0    1.1924745            0    1.1924745    42.849287 
+      20            0    1.0523828            0    1.0523828    41.861394 
+Loop time of 0.0252161 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         12.0021008911       1.1924745171       1.0523827917
+  Force two-norm initial, final = 21524.6 1259.91
+  Force max component initial, final = 1527.37 241.935
+  Final line search alpha, max atom move = 0.000346619 0.0838594
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0147347 (58.4339)
+Neigh time (%) = 0.00360608 (14.3007)
+Comm  time (%) = 0.000231743 (0.919027)
+Outpt time (%) = 0.00401402 (15.9185)
+Other time (%) = 0.00262952 (10.4279)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    528 ave 528 max 528 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27366 ave 27366 max 27366 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27366
+Ave neighs/atom = 10.9464
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20            0    10.274114            0    10.274114    102.04597 
+      21            0    4.2587067            0    4.2587067    63.257085 
+      22            0    3.4579606            0    3.4579606    57.918783 
+      23            0    2.6091259            0    2.6091259    52.140871 
+      24            0    2.2414512            0    2.2414512    49.626887 
+      25            0    1.4257571            0    1.4257571    43.928929 
+      26            0    1.2604412            0    1.2604412     42.77986 
+      27            0   0.93381201            0   0.93381201    40.441383 
+      28            0   0.77305388            0   0.77305388    39.333891 
+      29            0   0.66272332            0   0.66272332     38.57176 
+      30            0   0.57357831            0   0.57357831    37.947153 
+Loop time of 0.026665 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         10.2741143789     0.662723315031      0.57357831099
+  Force two-norm initial, final = 20598.4 860.344
+  Force max component initial, final = 1387.12 253.617
+  Final line search alpha, max atom move = 0.00039155 0.0993038
+  Iterations, force evaluations = 10 11
+
+Pair  time (%) = 0.0160739 (60.2811)
+Neigh time (%) = 0.00360513 (13.5201)
+Comm  time (%) = 0.000238419 (0.894126)
+Outpt time (%) = 0.00400496 (15.0195)
+Other time (%) = 0.00274253 (10.2851)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    533 ave 533 max 533 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27534 ave 27534 max 27534 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27534
+Ave neighs/atom = 11.0136
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      30            0    8.9362793            0    8.9362793    92.757153 
+      31            0    3.9724633            0    3.9724633      60.7212 
+      32            0    2.6325511            0    2.6325511    51.784932 
+      33            0    1.9937863            0    1.9937863    47.422917 
+      34            0    1.6064073            0    1.6064073    44.757737 
+      35            0    1.1546808            0    1.1546808    41.600404 
+      36            0   0.93474074            0   0.93474074    40.067859 
+      37            0   0.67833269            0   0.67833269    38.264916 
+      38            0   0.51906207            0   0.51906207    37.145018 
+      39            0   0.31997654            0   0.31997654    35.736062 
+      40            0   0.18467885            0   0.18467885    34.785873 
+Loop time of 0.0250409 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         8.93627934206     0.319976542343     0.184678853337
+  Force two-norm initial, final = 18864.2 753.682
+  Force max component initial, final = 1617.71 221.622
+  Final line search alpha, max atom move = 0.000384932 0.0853095
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0145993 (58.302)
+Neigh time (%) = 0.00361705 (14.4446)
+Comm  time (%) = 0.000240088 (0.958783)
+Outpt time (%) = 0.00393724 (15.7233)
+Other time (%) = 0.00264716 (10.5714)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    531 ave 531 max 531 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27582 ave 27582 max 27582 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27582
+Ave neighs/atom = 11.0328
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      40            0     7.767847            0     7.767847    84.925704 
+      41            0    3.0582618            0    3.0582618    54.426036 
+      42            0    2.3262167            0    2.3262167    49.551755 
+      43            0    1.5424972            0    1.5424972    44.209493 
+      44            0    1.1584069            0    1.1584069    41.573231 
+      45            0   0.64653104            0   0.64653104    37.962296 
+      46            0   0.40723134            0   0.40723134    36.303826 
+      47            0   0.22801463            0   0.22801463    35.027621 
+      48            0  0.083516845            0  0.083516845    34.013608 
+      49            0 0.0031254794            0 0.0031254794     33.45763 
+      50            0 -0.081313313            0 -0.081313313    32.838812 
+Loop time of 0.0265579 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         7.76784700214   0.00312547942455   -0.0813133129634
+  Force two-norm initial, final = 17487.9 1815.23
+  Force max component initial, final = 1273.66 876.61
+  Final line search alpha, max atom move = 0.00073525 0.644528
+  Iterations, force evaluations = 10 11
+
+Pair  time (%) = 0.016026 (60.3437)
+Neigh time (%) = 0.003613 (13.6042)
+Comm  time (%) = 0.000234604 (0.883367)
+Outpt time (%) = 0.00397921 (14.9831)
+Other time (%) = 0.0027051 (10.1857)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    535 ave 535 max 535 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27865 ave 27865 max 27865 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27865
+Ave neighs/atom = 11.146
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      50            0    7.6174014            0    7.6174014    83.803569 
+      51            0    6.2032266            0    6.2032266    74.797688 
+      52            0    2.5148735            0    2.5148735    50.744231 
+      53            0    1.6582304            0    1.6582304    44.949256 
+      54            0    1.1103519            0    1.1103519    41.160347 
+      55            0   0.69940704            0   0.69940704    38.296984 
+      56            0   0.31006967            0   0.31006967    35.549044 
+      57            0  0.081622161            0  0.081622161    33.934922 
+      58            0 -0.090832662            0 -0.090832662    32.712284 
+      59            0  -0.21786156            0  -0.21786156    31.812246 
+      60            0  -0.32169958            0  -0.32169958    31.078298 
+Loop time of 0.0236218 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+          7.6174013995    -0.217861563426    -0.321699583013
+  Force two-norm initial, final = 21782.8 679.792
+  Force max component initial, final = 8739.6 189.661
+  Final line search alpha, max atom move = 0.000489439 0.0928273
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0145402 (61.5541)
+Neigh time (%) = 0.00240993 (10.2022)
+Comm  time (%) = 0.000175714 (0.743866)
+Outpt time (%) = 0.00391126 (16.5578)
+Other time (%) = 0.0025847 (10.942)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    541 ave 541 max 541 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27986 ave 27986 max 27986 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27986
+Ave neighs/atom = 11.1944
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      60            0    5.8294051            0    5.8294051    71.780312 
+      61            0    2.2883695            0    2.2883695    48.754944 
+      62            0   0.81882056            0   0.81882056    38.788188 
+      63            0   0.50349389            0   0.50349389    36.603591 
+      64            0   0.13140705            0   0.13140705    33.961812 
+      65            0 -0.085091833            0 -0.085091833    32.438467 
+      66            0  -0.28867774            0  -0.28867774     30.97302 
+      67            0  -0.42572348            0  -0.42572348    30.002898 
+      68            0  -0.52736622            0  -0.52736622    29.258456 
+      69            0  -0.66178936            0  -0.66178936     28.29934 
+      70            0  -0.72324173            0  -0.72324173    27.862878 
+Loop time of 0.0249891 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         5.82940513955    -0.661789361841      -0.7232417307
+  Force two-norm initial, final = 15029.7 727.267
+  Force max component initial, final = 1482.04 154.38
+  Final line search alpha, max atom move = 0.000666311 0.102865
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0145392 (58.1823)
+Neigh time (%) = 0.00362301 (14.4983)
+Comm  time (%) = 0.000231981 (0.928329)
+Outpt time (%) = 0.00396943 (15.8846)
+Other time (%) = 0.00262547 (10.5064)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    552 ave 552 max 552 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28290 ave 28290 max 28290 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28290
+Ave neighs/atom = 11.316
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      70            0    4.9285377            0    4.9285377    65.515598 
+      71            0    1.5586603            0    1.5586603    43.561052 
+      72            0   0.44697741            0   0.44697741    35.981964 
+      73            0  0.069754802            0  0.069754802    33.298965 
+      74            0   -0.2107147            0   -0.2107147    31.327263 
+      75            0  -0.35830772            0  -0.35830772     30.28328 
+      76            0  -0.57195013            0  -0.57195013    28.739001 
+      77            0  -0.68409153            0  -0.68409153    27.931128 
+      78            0  -0.79228314            0  -0.79228314    27.146502 
+      79            0  -0.86504711            0  -0.86504711    26.626848 
+      80            0  -0.91680491            0  -0.91680491    26.257842 
+Loop time of 0.0249 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.92853774479    -0.865047109705    -0.916804912211
+  Force two-norm initial, final = 14034.9 476.228
+  Force max component initial, final = 1270.06 91.1396
+  Final line search alpha, max atom move = 0.00036629 0.0333835
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0144863 (58.1781)
+Neigh time (%) = 0.003613 (14.51)
+Comm  time (%) = 0.000246048 (0.988146)
+Outpt time (%) = 0.00392914 (15.7797)
+Other time (%) = 0.00262547 (10.5441)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    551 ave 551 max 551 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28409 ave 28409 max 28409 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28409
+Ave neighs/atom = 11.3636
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      80            0    4.7702655            0    4.7702655    64.412746 
+      81            0    1.4138967            0    1.4138967    42.494974 
+      82            0   0.39709508            0   0.39709508    35.562808 
+      83            0  0.091357616            0  0.091357616    33.433831 
+      84            0  -0.14995689            0  -0.14995689    31.744545 
+      85            0  -0.34070771            0  -0.34070771    30.384745 
+      86            0  -0.56311713            0  -0.56311713    28.778505 
+      87            0  -0.69122357            0  -0.69122357    27.855817 
+      88            0  -0.77324301            0  -0.77324301    27.264482 
+      89            0  -0.84548243            0  -0.84548243    26.734692 
+      90            0  -0.90609547            0  -0.90609547    26.289732 
+Loop time of 0.0249319 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.77026550795    -0.845482429321    -0.906095466828
+  Force two-norm initial, final = 13429.1 828.371
+  Force max component initial, final = 1191.96 285.981
+  Final line search alpha, max atom move = 0.000318774 0.0911633
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.014478 (58.07)
+Neigh time (%) = 0.00361109 (14.4838)
+Comm  time (%) = 0.000230074 (0.922809)
+Outpt time (%) = 0.00393724 (15.792)
+Other time (%) = 0.00267553 (10.7314)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    557 ave 557 max 557 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28482 ave 28482 max 28482 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28482
+Ave neighs/atom = 11.3928
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      90            0    4.6721167            0    4.6721167    63.632364 
+      91            0    1.6951784            0    1.6951784    44.238331 
+      92            0   0.44841999            0   0.44841999    35.811459 
+      93            0   0.10249086            0   0.10249086    33.388633 
+      94            0  -0.30440803            0  -0.30440803    30.509055 
+      95            0  -0.58377427            0  -0.58377427    28.505707 
+      96            0  -0.79655365            0  -0.79655365    26.960847 
+      97            0  -0.90735594            0  -0.90735594    26.157017 
+      98            0  -0.99343895            0  -0.99343895     25.51798 
+      99            0   -1.0302142            0   -1.0302142    25.251301 
+     100            0   -1.0696142            0   -1.0696142    24.971979 
+Loop time of 0.0263698 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.67211666559     -1.03021419494     -1.06961424119
+  Force two-norm initial, final = 13689.6 576.187
+  Force max component initial, final = 1523.72 245.904
+  Final line search alpha, max atom move = 0.000449346 0.110496
+  Iterations, force evaluations = 10 11
+
+Pair  time (%) = 0.0158815 (60.2262)
+Neigh time (%) = 0.00362802 (13.7582)
+Comm  time (%) = 0.000239134 (0.906847)
+Outpt time (%) = 0.00393391 (14.9182)
+Other time (%) = 0.00268722 (10.1905)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    553 ave 553 max 553 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28522 ave 28522 max 28522 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28522
+Ave neighs/atom = 11.4088
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     100            0    4.0553768            0    4.0553768       59.538 
+     101            0   0.97860768            0   0.97860768    39.398542 
+     102            0  0.011581326            0  0.011581326    32.777939 
+     103            0  -0.29467441            0  -0.29467441    30.628112 
+     104            0  -0.49830972            0  -0.49830972    29.178225 
+     105            0   -0.7295283            0   -0.7295283    27.468245 
+     106            0  -0.83934397            0  -0.83934397    26.687019 
+     107            0  -0.90122046            0  -0.90122046    26.263579 
+     108            0  -0.96663619            0  -0.96663619    25.786343 
+     109            0   -1.0417159            0   -1.0417159     25.23983 
+     110            0    -1.122473            0    -1.122473     24.64702 
+Loop time of 0.0294309 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.05537676723     -1.04171594687     -1.12247296867
+  Force two-norm initial, final = 12331.6 860.308
+  Force max component initial, final = 1058.89 313.708
+  Final line search alpha, max atom move = 0.000932331 0.292479
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.0187619 (63.749)
+Neigh time (%) = 0.00360394 (12.2454)
+Comm  time (%) = 0.000266552 (0.905689)
+Outpt time (%) = 0.0039897 (13.5562)
+Other time (%) = 0.00280881 (9.54375)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    550 ave 550 max 550 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28527 ave 28527 max 28527 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28527
+Ave neighs/atom = 11.4108
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     110            0    4.0088675            0    4.0088675    59.056837 
+     111            0    2.2995428            0    2.2995428    47.949107 
+     112            0   0.99828672            0   0.99828672    39.337343 
+     113            0   0.13527687            0   0.13527687    33.474345 
+     114            0  -0.20926445            0  -0.20926445     31.05957 
+     115            0  -0.47575259            0  -0.47575259    29.164559 
+     116            0  -0.67474214            0  -0.67474214    27.723517 
+     117            0   -0.8468153            0   -0.8468153    26.486294 
+     118            0  -0.95515511            0  -0.95515511    25.685323 
+     119            0   -1.0564735            0   -1.0564735    24.951805 
+     120            0   -1.0948823            0   -1.0948823    24.677001 
+Loop time of 0.027849 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.00886751896     -1.05647353137     -1.09488226118
+  Force two-norm initial, final = 12395.7 461.929
+  Force max component initial, final = 2663.69 76.5856
+  Final line search alpha, max atom move = 0.000326804 0.0250284
+  Iterations, force evaluations = 10 12
+
+Pair  time (%) = 0.017323 (62.2035)
+Neigh time (%) = 0.003613 (12.9735)
+Comm  time (%) = 0.000246763 (0.886077)
+Outpt time (%) = 0.0039196 (14.0745)
+Other time (%) = 0.00274658 (9.86242)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    554 ave 554 max 554 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28631 ave 28631 max 28631 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28631
+Ave neighs/atom = 11.4524
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     120            0    3.6078219            0    3.6078219    56.132202 
+     121            0      1.14077            0      1.14077    40.040613 
+     122            0  -0.10482013            0  -0.10482013    31.597603 
+     123            0  -0.42488667            0  -0.42488667    29.333621 
+     124            0  -0.65936545            0  -0.65936545    27.682524 
+     125            0  -0.84075312            0  -0.84075312    26.378534 
+     126            0  -0.96129843            0  -0.96129843    25.497027 
+     127            0   -1.0968129            0   -1.0968129    24.512431 
+     128            0   -1.1694506            0   -1.1694506    23.977989 
+     129            0   -1.2126457            0   -1.2126457    23.660862 
+     130            0   -1.2583205            0   -1.2583205    23.335303 
+Loop time of 0.0279129 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         3.60782185256     -1.21264568701     -1.25832049648
+  Force two-norm initial, final = 12338.7 511.335
+  Force max component initial, final = 1518.5 147.585
+  Final line search alpha, max atom move = 0.000294687 0.0434913
+  Iterations, force evaluations = 10 12
+
+Pair  time (%) = 0.0173075 (62.0056)
+Neigh time (%) = 0.00363278 (13.0147)
+Comm  time (%) = 0.000241041 (0.863549)
+Outpt time (%) = 0.00393629 (14.1021)
+Other time (%) = 0.00279522 (10.0141)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    558 ave 558 max 558 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28611 ave 28611 max 28611 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28611
+Ave neighs/atom = 11.4444
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     130            0    3.1243455            0    3.1243455    52.793945 
+     131            0   0.71565075            0   0.71565075    37.056227 
+     132            0  -0.27217454            0  -0.27217454    30.343304 
+     133            0  -0.61618257            0  -0.61618257    27.874909 
+     134            0   -0.7988002            0   -0.7988002    26.598662 
+     135            0  -0.91256484            0  -0.91256484    25.789333 
+     136            0   -1.0890032            0   -1.0890032    24.463878 
+     137            0   -1.1980686            0   -1.1980686    23.681987 
+     138            0   -1.2567103            0   -1.2567103    23.266253 
+     139            0   -1.3060322            0   -1.3060322    22.899986 
+     140            0    -1.359869            0    -1.359869    22.502063 
+Loop time of 0.0308802 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         3.12434547963     -1.30603224583     -1.35986897103
+  Force two-norm initial, final = 11522.7 423.596
+  Force max component initial, final = 1304.48 166.359
+  Final line search alpha, max atom move = 0.000640699 0.106586
+  Iterations, force evaluations = 10 14
+
+Pair  time (%) = 0.02019 (65.3817)
+Neigh time (%) = 0.00362086 (11.7255)
+Comm  time (%) = 0.000261784 (0.847739)
+Outpt time (%) = 0.00396395 (12.8365)
+Other time (%) = 0.00284362 (9.20855)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28662 ave 28662 max 28662 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28662
+Ave neighs/atom = 11.4648
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     140            0    2.5370527            0    2.5370527    48.829908 
+     141            0   0.17606803            0   0.17606803    33.286136 
+     142            0  -0.47155579            0  -0.47155579    28.843352 
+     143            0  -0.78220993            0  -0.78220993    26.612272 
+     144            0  -0.99344036            0  -0.99344036    25.130357 
+     145            0   -1.0847272            0   -1.0847272     24.47808 
+     146            0    -1.186227            0    -1.186227    23.697138 
+     147            0   -1.2660315            0   -1.2660315    23.115022 
+     148            0   -1.3035228            0   -1.3035228    22.861414 
+     149            0   -1.3383511            0   -1.3383511    22.607288 
+     150            0   -1.3718092            0   -1.3718092    22.359069 
+Loop time of 0.032371 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.53705265492     -1.33835106775     -1.37180924768
+  Force two-norm initial, final = 10219.1 550.71
+  Force max component initial, final = 936.507 270.239
+  Final line search alpha, max atom move = 0.000417128 0.112724
+  Iterations, force evaluations = 10 15
+
+Pair  time (%) = 0.0216274 (66.811)
+Neigh time (%) = 0.00362229 (11.1899)
+Comm  time (%) = 0.000267029 (0.8249)
+Outpt time (%) = 0.00395203 (12.2085)
+Other time (%) = 0.00290227 (8.96563)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28716 ave 28716 max 28716 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28716
+Ave neighs/atom = 11.4864
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     150            0    2.6511871            0    2.6511871    49.579345 
+     151            0   0.33433869            0   0.33433869    34.351907 
+     152            0  -0.60798579            0  -0.60798579    27.870213 
+     153            0  -0.90621268            0  -0.90621268     25.71559 
+     154            0   -1.1119344            0   -1.1119344     24.25877 
+     155            0   -1.2040479            0   -1.2040479    23.599805 
+     156            0   -1.2883766            0   -1.2883766    22.946371 
+     157            0   -1.3343075            0   -1.3343075    22.614259 
+     158            0   -1.3847759            0   -1.3847759    22.268602 
+     159            0   -1.4145217            0   -1.4145217    22.049306 
+     160            0   -1.4380243            0   -1.4380243    21.876406 
+Loop time of 0.0337121 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.65118714313     -1.41452169876      -1.4380243142
+  Force two-norm initial, final = 10492.4 416.256
+  Force max component initial, final = 1101.81 185.859
+  Final line search alpha, max atom move = 0.000596367 0.11084
+  Iterations, force evaluations = 10 15
+
+Pair  time (%) = 0.0216587 (64.2459)
+Neigh time (%) = 0.00483203 (14.3332)
+Comm  time (%) = 0.000329733 (0.978083)
+Outpt time (%) = 0.00391579 (11.6154)
+Other time (%) = 0.00297594 (8.8275)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    562 ave 562 max 562 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28825 ave 28825 max 28825 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28825
+Ave neighs/atom = 11.53
+Neighbor list builds = 4
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     160            0     2.445485            0     2.445485    48.062267 
+     161            0   0.13902608            0   0.13902608    32.876214 
+     162            0  -0.75396797            0  -0.75396797    26.718868 
+     163            0   -1.0071611            0   -1.0071611    24.885772 
+     164            0   -1.1819905            0   -1.1819905    23.629123 
+     165            0   -1.2798339            0   -1.2798339    22.901472 
+     166            0   -1.3806808            0   -1.3806808    22.158356 
+     167            0   -1.4560709            0   -1.4560709    21.602465 
+     168            0   -1.5015178            0   -1.5015178    21.265259 
+     169            0   -1.5465541            0   -1.5465541    20.930655 
+     170            0   -1.5820884            0   -1.5820884    20.657365 
+Loop time of 0.023509 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.44548496469     -1.54655408621     -1.58208836572
+  Force two-norm initial, final = 10220.9 661.104
+  Force max component initial, final = 1044.13 354.281
+  Final line search alpha, max atom move = 0.0011882 0.420955
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.014415 (61.317)
+Neigh time (%) = 0.00240922 (10.2481)
+Comm  time (%) = 0.000192642 (0.819439)
+Outpt time (%) = 0.00393844 (16.7529)
+Other time (%) = 0.0025537 (10.8626)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    561 ave 561 max 561 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28706 ave 28706 max 28706 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28706
+Ave neighs/atom = 11.4824
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     170            0    2.5358609            0    2.5358609    48.866435 
+     171            0  0.063716631            0  0.063716631      32.5423 
+     172            0  -0.53442893            0  -0.53442893     28.41204 
+     173            0  -0.80688389            0  -0.80688389    26.509346 
+     174            0   -1.0715541            0   -1.0715541    24.564023 
+     175            0   -1.2254796            0   -1.2254796    23.462464 
+     176            0   -1.3022249            0   -1.3022249    22.903025 
+     177            0   -1.3771632            0   -1.3771632    22.333129 
+     178            0   -1.4452028            0   -1.4452028    21.833035 
+     179            0   -1.4781077            0   -1.4781077    21.596868 
+     180            0   -1.5024534            0   -1.5024534    21.415156 
+Loop time of 0.0293849 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.53586089291     -1.47810766266     -1.50245335744
+  Force two-norm initial, final = 9891.64 448.294
+  Force max component initial, final = 808.125 120.102
+  Final line search alpha, max atom move = 0.00131125 0.157484
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.0187562 (63.8293)
+Neigh time (%) = 0.00361609 (12.306)
+Comm  time (%) = 0.000254869 (0.86735)
+Outpt time (%) = 0.00398111 (13.5482)
+Other time (%) = 0.00277662 (9.44916)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    567 ave 567 max 567 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28775 ave 28775 max 28775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28775
+Ave neighs/atom = 11.51
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     180            0    2.7212223            0    2.7212223    50.026136 
+     181            0    0.2721017            0    0.2721017    33.925894 
+     182            0  -0.42116779            0  -0.42116779    29.157245 
+     183            0  -0.62932201            0  -0.62932201    27.728916 
+     184            0  -0.84115646            0  -0.84115646     26.20046 
+     185            0   -1.0503044            0   -1.0503044    24.685348 
+     186            0   -1.1625169            0   -1.1625169    23.879002 
+     187            0   -1.2479996            0   -1.2479996    23.257233 
+     188            0    -1.359242            0    -1.359242    22.442562 
+     189            0   -1.4157422            0   -1.4157422    22.034518 
+     190            0   -1.4675347            0   -1.4675347    21.652723 
+Loop time of 0.024842 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.72122227536     -1.41574216788     -1.46753473448
+  Force two-norm initial, final = 10306.2 415.803
+  Force max component initial, final = 951.75 103.59
+  Final line search alpha, max atom move = 0.00089633 0.0928507
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0144215 (58.0527)
+Neigh time (%) = 0.00360799 (14.5237)
+Comm  time (%) = 0.00022912 (0.922309)
+Outpt time (%) = 0.00392914 (15.8165)
+Other time (%) = 0.00265431 (10.6848)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    570 ave 570 max 570 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28849 ave 28849 max 28849 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28849
+Ave neighs/atom = 11.5396
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 3.23183 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     190            0    2.0041133            0    2.0041133    44.903366 
+     191            0  -0.13802828            0  -0.13802828    30.796936 
+     192            0  -0.65552855            0  -0.65552855    27.241047 
+     193            0   -0.8720148            0   -0.8720148    25.714407 
+     194            0   -1.0652883            0   -1.0652883    24.338022 
+     195            0   -1.2191873            0   -1.2191873    23.225018 
+     196            0   -1.3593543            0   -1.3593543    22.192069 
+     197            0   -1.4397147            0   -1.4397147    21.604815 
+     198            0   -1.5433079            0   -1.5433079     20.81796 
+     199            0   -1.6127297            0   -1.6127297    20.314889 
+     200            0   -1.6540467            0   -1.6540467    19.995791 
+Loop time of 0.024853 on 1 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.00411330956     -1.61272973671     -1.65404673311
+  Force two-norm initial, final = 9931.07 717.032
+  Force max component initial, final = 976.09 300.507
+  Final line search alpha, max atom move = 0.00121807 0.366038
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0144005 (57.9427)
+Neigh time (%) = 0.00363111 (14.6104)
+Comm  time (%) = 0.000238895 (0.961234)
+Outpt time (%) = 0.00396919 (15.9707)
+Other time (%) = 0.00261331 (10.5151)
+
+Nlocal:    2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    572 ave 572 max 572 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    28888 ave 28888 max 28888 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28888
+Ave neighs/atom = 11.5552
+Neighbor list builds = 3
+Dangerous builds = 0
diff --git a/examples/COUPLE/lammps_spparks/log.lammps.4 b/examples/COUPLE/lammps_spparks/log.lammps.4
new file mode 100644
index 0000000000..a7655b3c35
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/log.lammps.4
@@ -0,0 +1,978 @@
+LAMMPS (20 Sep 2010)
+units lj
+dimension 2
+atom_style atomic
+
+read_data data.lammps
+  orthogonal box = (0 0 -0.5) to (50 50 0.5)
+  2 by 2 by 1 processor grid
+  2500 atoms
+mass * 1.0
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.2
+pair_coeff 1 1 1.0 1.0
+pair_coeff 2 2 1.0 1.0
+pair_coeff 3 3 1.0 1.0
+pair_coeff 4 4 1.0 1.0
+pair_coeff 5 5 1.0 1.0
+pair_coeff 6 6 1.0 1.0
+pair_coeff 7 7 1.0 1.0
+pair_coeff 8 8 1.0 1.0
+pair_coeff 9 9 1.0 1.0
+pair_coeff 10 10 1.0 1.0
+pair_coeff 11 11 1.0 1.0
+pair_coeff 12 12 1.0 1.0
+pair_coeff 13 13 1.0 1.0
+pair_coeff 14 14 1.0 1.0
+pair_coeff 15 15 1.0 1.0
+pair_coeff 16 16 1.0 1.0
+pair_coeff 17 17 1.0 1.0
+pair_coeff 18 18 1.0 1.0
+pair_coeff 19 19 1.0 1.0
+pair_coeff 20 20 1.0 1.0
+pair_coeff 21 21 1.0 1.0
+pair_coeff 22 22 1.0 1.0
+pair_coeff 23 23 1.0 1.0
+pair_coeff 24 24 1.0 1.0
+pair_coeff 25 25 1.0 1.0
+pair_coeff 26 26 1.0 1.0
+pair_coeff 27 27 1.0 1.0
+pair_coeff 28 28 1.0 1.0
+pair_coeff 29 29 1.0 1.0
+pair_coeff 30 30 1.0 1.0
+pair_coeff 31 31 1.0 1.0
+pair_coeff 32 32 1.0 1.0
+pair_coeff 33 33 1.0 1.0
+pair_coeff 34 34 1.0 1.0
+pair_coeff 35 35 1.0 1.0
+pair_coeff 36 36 1.0 1.0
+pair_coeff 37 37 1.0 1.0
+pair_coeff 38 38 1.0 1.0
+pair_coeff 39 39 1.0 1.0
+pair_coeff 40 40 1.0 1.0
+pair_coeff 41 41 1.0 1.0
+pair_coeff 42 42 1.0 1.0
+pair_coeff 43 43 1.0 1.0
+pair_coeff 44 44 1.0 1.0
+pair_coeff 45 45 1.0 1.0
+pair_coeff 46 46 1.0 1.0
+pair_coeff 47 47 1.0 1.0
+pair_coeff 48 48 1.0 1.0
+pair_coeff 49 49 1.0 1.0
+pair_coeff 50 50 1.0 1.0
+pair_coeff 51 51 1.0 1.0
+pair_coeff 52 52 1.0 1.0
+pair_coeff 53 53 1.0 1.0
+pair_coeff 54 54 1.0 1.0
+pair_coeff 55 55 1.0 1.0
+pair_coeff 56 56 1.0 1.0
+pair_coeff 57 57 1.0 1.0
+pair_coeff 58 58 1.0 1.0
+pair_coeff 59 59 1.0 1.0
+pair_coeff 60 60 1.0 1.0
+pair_coeff 61 61 1.0 1.0
+pair_coeff 62 62 1.0 1.0
+pair_coeff 63 63 1.0 1.0
+pair_coeff 64 64 1.0 1.0
+pair_coeff 65 65 1.0 1.0
+pair_coeff 66 66 1.0 1.0
+pair_coeff 67 67 1.0 1.0
+pair_coeff 68 68 1.0 1.0
+pair_coeff 69 69 1.0 1.0
+pair_coeff 70 70 1.0 1.0
+pair_coeff 71 71 1.0 1.0
+pair_coeff 72 72 1.0 1.0
+pair_coeff 73 73 1.0 1.0
+pair_coeff 74 74 1.0 1.0
+pair_coeff 75 75 1.0 1.0
+pair_coeff 76 76 1.0 1.0
+pair_coeff 77 77 1.0 1.0
+pair_coeff 78 78 1.0 1.0
+pair_coeff 79 79 1.0 1.0
+pair_coeff 80 80 1.0 1.0
+pair_coeff 81 81 1.0 1.0
+pair_coeff 82 82 1.0 1.0
+pair_coeff 83 83 1.0 1.0
+pair_coeff 84 84 1.0 1.0
+pair_coeff 85 85 1.0 1.0
+pair_coeff 86 86 1.0 1.0
+pair_coeff 87 87 1.0 1.0
+pair_coeff 88 88 1.0 1.0
+pair_coeff 89 89 1.0 1.0
+pair_coeff 90 90 1.0 1.0
+pair_coeff 91 91 1.0 1.0
+pair_coeff 92 92 1.0 1.0
+pair_coeff 93 93 1.0 1.0
+pair_coeff 94 94 1.0 1.0
+pair_coeff 95 95 1.0 1.0
+pair_coeff 96 96 1.0 1.0
+pair_coeff 97 97 1.0 1.0
+pair_coeff 98 98 1.0 1.0
+pair_coeff 99 99 1.0 1.0
+pair_coeff 100 100 1.0 1.0
+
+compute da all displace/atom
+
+dump 1 all atom 10 dump.md
+thermo 1
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.38041 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0    10.131397            0    10.131397    102.99334 
+       1            0    3.6579372            0    3.6579372    60.806825 
+       2            0    3.0194933            0    3.0194933    56.563578 
+       3            0    2.6605525            0    2.6605525    54.146441 
+       4            0    2.3447848            0    2.3447848    51.988246 
+       5            0    2.1836205            0    2.1836205    50.890593 
+       6            0    2.0595616            0    2.0595616     50.04605 
+       7            0    1.9519103            0    1.9519103    49.305129 
+       8            0    1.8797312            0    1.8797312    48.806422 
+       9            0    1.8230663            0    1.8230663    48.416594 
+      10            0    1.7618168            0    1.7618168    47.996459 
+Loop time of 0.0110788 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         10.1313968863      1.82306625671      1.76181675684
+  Force two-norm initial, final = 14853.2 526.892
+  Force max component initial, final = 333.003 154.237
+  Final line search alpha, max atom move = 0.000395826 0.0610509
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.00475216 (42.894)
+Neigh time (%) = 0.000601947 (5.43331)
+Comm  time (%) = 0.000704825 (6.3619)
+Outpt time (%) = 0.00406402 (36.6828)
+Other time (%) = 0.00095588 (8.62798)
+
+Nlocal:    625 ave 637 max 614 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:    275 ave 286 max 263 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    6779.25 ave 6929 max 6631 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+
+Total # of neighbors = 27117
+Ave neighs/atom = 10.8468
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10            0    13.855576            0    13.855576    126.15022 
+      11            0    5.7386317            0    5.7386317    73.911894 
+      12            0    4.0429707            0    4.0429707     62.56527 
+      13            0     3.238614            0     3.238614    57.109892 
+      14            0    2.4884651            0    2.4884651    51.940745 
+      15            0    2.0958214            0    2.0958214    49.224795 
+      16            0    1.7591268            0    1.7591268    46.897029 
+      17            0    1.5877871            0    1.5877871     45.70491 
+      18            0    1.4739685            0    1.4739685    44.914787 
+      19            0    1.3756748            0    1.3756748    44.231775 
+      20            0    1.2785795            0    1.2785795    43.556465 
+Loop time of 0.00972104 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         13.8555761196      1.37567476183      1.27857945482
+  Force two-norm initial, final = 24008.6 733.281
+  Force max component initial, final = 1448.98 310.85
+  Final line search alpha, max atom move = 0.000383264 0.119137
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00366753 (37.7278)
+Neigh time (%) = 0.00060153 (6.18792)
+Comm  time (%) = 0.000533044 (5.48341)
+Outpt time (%) = 0.00406796 (41.8469)
+Other time (%) = 0.000850976 (8.75395)
+
+Nlocal:    625 ave 632 max 615 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost:    275.25 ave 286 max 268 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Neighs:    6797.25 ave 6867 max 6672 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+
+Total # of neighbors = 27189
+Ave neighs/atom = 10.8756
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20            0    10.453807            0    10.453807    103.11677 
+      21            0    4.5433221            0    4.5433221    65.082297 
+      22            0    3.5146935            0    3.5146935    58.258548 
+      23            0    2.7050903            0    2.7050903    52.787155 
+      24            0    2.2715623            0    2.2715623    49.814091 
+      25            0    1.8851407            0    1.8851407    47.159818 
+      26            0    1.5708258            0    1.5708258    44.974429 
+      27            0    1.3890196            0    1.3890196    43.713996 
+      28            0    1.1909213            0    1.1909213    42.334449 
+      29            0    1.0181817            0    1.0181817    41.121861 
+      30            0   0.89407363            0   0.89407363    40.258139 
+Loop time of 0.00972056 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         10.4538071086      1.01818167882     0.894073631386
+  Force two-norm initial, final = 20855.2 876.637
+  Force max component initial, final = 1585.58 289.452
+  Final line search alpha, max atom move = 0.000300637 0.0870201
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.0036599 (37.6511)
+Neigh time (%) = 0.000605106 (6.22501)
+Comm  time (%) = 0.000532508 (5.47816)
+Outpt time (%) = 0.00407463 (41.9177)
+Other time (%) = 0.000848413 (8.72802)
+
+Nlocal:    625 ave 633 max 617 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:    276.5 ave 285 max 267 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:    6819 ave 6928 max 6722 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+
+Total # of neighbors = 27276
+Ave neighs/atom = 10.9104
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      30            0    9.1773214            0    9.1773214     94.19218 
+      31            0     3.780095            0     3.780095    59.351334 
+      32            0    2.1364679            0    2.1364679    48.310641 
+      33            0    1.5981147            0    1.5981147    44.596478 
+      34            0    1.1616454            0    1.1616454    41.559729 
+      35            0   0.82858726            0   0.82858726    39.203145 
+      36            0   0.57784722            0   0.57784722    37.453531 
+      37            0   0.42911635            0   0.42911635    36.369814 
+      38            0   0.32649469            0   0.32649469    35.641902 
+      39            0   0.21091983            0   0.21091983    34.858374 
+      40            0   0.13674971            0   0.13674971    34.342788 
+Loop time of 0.0113723 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         9.17732138819     0.210919834207     0.136749713408
+  Force two-norm initial, final = 19618.6 632.262
+  Force max component initial, final = 1558.39 105.69
+  Final line search alpha, max atom move = 0.000486832 0.0514532
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.00474131 (41.6916)
+Neigh time (%) = 0.000910223 (8.00384)
+Comm  time (%) = 0.000718117 (6.3146)
+Outpt time (%) = 0.00406992 (35.788)
+Other time (%) = 0.000932753 (8.20195)
+
+Nlocal:    625 ave 632 max 610 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Nghost:    279 ave 294 max 271 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    6869.75 ave 6965 max 6677 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+
+Total # of neighbors = 27479
+Ave neighs/atom = 10.9916
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      40            0    7.1357354            0    7.1357354    80.465664 
+      41            0    3.1864291            0    3.1864291    54.920554 
+      42            0    1.4411303            0    1.4411303    43.175349 
+      43            0    1.0616102            0    1.0616102    40.558071 
+      44            0   0.76898007            0   0.76898007    38.515614 
+      45            0   0.47634294            0   0.47634294    36.448833 
+      46            0   0.26562782            0   0.26562782    34.961948 
+      47            0  0.084628043            0  0.084628043    33.672837 
+      48            0 -0.075634194            0 -0.075634194    32.547959 
+      49            0  -0.21169535            0  -0.21169535    31.582919 
+      50            0  -0.32991627            0  -0.32991627    30.759427 
+Loop time of 0.0101295 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         7.13573543411    -0.211695347593    -0.329916269499
+  Force two-norm initial, final = 16348.9 558.411
+  Force max component initial, final = 1619.91 103.265
+  Final line search alpha, max atom move = 0.000372042 0.038419
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00363976 (35.9324)
+Neigh time (%) = 0.000923395 (9.11594)
+Comm  time (%) = 0.000634491 (6.26383)
+Outpt time (%) = 0.00405943 (40.0756)
+Other time (%) = 0.000872374 (8.61225)
+
+Nlocal:    625 ave 635 max 614 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:    280.25 ave 290 max 270 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:    6920.75 ave 7090 max 6722 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+
+Total # of neighbors = 27683
+Ave neighs/atom = 11.0732
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      50            0    5.7268723            0    5.7268723    70.877358 
+      51            0    2.3773675            0    2.3773675    49.119056 
+      52            0   0.80808652            0   0.80808652    38.523549 
+      53            0   0.44195199            0   0.44195199     35.94379 
+      54            0   0.15030268            0   0.15030268    33.910057 
+      55            0 -0.022616619            0 -0.022616619     32.66055 
+      56            0  -0.16415793            0  -0.16415793    31.640965 
+      57            0  -0.29891652            0  -0.29891652    30.708285 
+      58            0  -0.39214086            0  -0.39214086     30.03762 
+      59            0  -0.53733622            0  -0.53733622    28.975916 
+      60            0  -0.63338854            0  -0.63338854    28.306058 
+Loop time of 0.0101259 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         5.72687232351    -0.537336224163    -0.633388542189
+  Force two-norm initial, final = 14623.1 1106.47
+  Force max component initial, final = 1563.21 227.768
+  Final line search alpha, max atom move = 0.000202951 0.0462258
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00362068 (35.7568)
+Neigh time (%) = 0.000916481 (9.05088)
+Comm  time (%) = 0.000623763 (6.16009)
+Outpt time (%) = 0.00407392 (40.2327)
+Other time (%) = 0.00089103 (8.79953)
+
+Nlocal:    625 ave 634 max 620 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Nghost:    282.75 ave 289 max 274 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+Neighs:    6997.75 ave 7188 max 6858 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 27991
+Ave neighs/atom = 11.1964
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      60            0    4.8209421            0    4.8209421    64.493854 
+      61            0    2.5903199            0    2.5903199    50.078603 
+      62            0   0.62828159            0   0.62828159    36.984599 
+      63            0   0.28949259            0   0.28949259    34.641614 
+      64            0 -0.031290153            0 -0.031290153    32.384853 
+      65            0  -0.31225362            0  -0.31225362    30.379734 
+      66            0  -0.50896819            0  -0.50896819    28.973548 
+      67            0   -0.6583808            0   -0.6583808    27.894862 
+      68            0  -0.79610742            0  -0.79610742    26.903809 
+      69            0  -0.90468984            0  -0.90468984    26.119699 
+      70            0  -0.97482926            0  -0.97482926    25.617752 
+Loop time of 0.0100566 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.82094210064     -0.90468984047    -0.974829264854
+  Force two-norm initial, final = 14460.6 700.095
+  Force max component initial, final = 2632.26 308.176
+  Final line search alpha, max atom move = 0.000565214 0.174185
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00361013 (35.8983)
+Neigh time (%) = 0.000908792 (9.03681)
+Comm  time (%) = 0.000601768 (5.98384)
+Outpt time (%) = 0.00405914 (40.3631)
+Other time (%) = 0.000876725 (8.71794)
+
+Nlocal:    625 ave 635 max 619 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost:    288 ave 294 max 281 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs:    7080.5 ave 7261 max 7005 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 28322
+Ave neighs/atom = 11.3288
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      70            0    4.3980829            0    4.3980829    61.741323 
+      71            0    1.1235581            0    1.1235581    40.327809 
+      72            0   0.21759714            0   0.21759714    34.129029 
+      73            0 -0.081434306            0 -0.081434306    32.015966 
+      74            0  -0.31232862            0  -0.31232862    30.394279 
+      75            0  -0.52674206            0  -0.52674206    28.841997 
+      76            0  -0.73501424            0  -0.73501424    27.343739 
+      77            0  -0.84805615            0  -0.84805615    26.519545 
+      78            0  -0.93529547            0  -0.93529547    25.886702 
+      79            0  -0.99512174            0  -0.99512174    25.451552 
+      80            0   -1.0566397            0   -1.0566397     25.00379 
+Loop time of 0.00964552 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.39808292997    -0.995121736021     -1.05663967552
+  Force two-norm initial, final = 12965.9 449.496
+  Force max component initial, final = 1092.61 161.966
+  Final line search alpha, max atom move = 0.000603976 0.0978234
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00359595 (37.281)
+Neigh time (%) = 0.000608981 (6.31361)
+Comm  time (%) = 0.000535309 (5.54982)
+Outpt time (%) = 0.00404197 (41.9051)
+Other time (%) = 0.000863314 (8.95041)
+
+Nlocal:    625 ave 632 max 621 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+Nghost:    288 ave 293 max 286 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+Neighs:    7081.25 ave 7231 max 6981 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+
+Total # of neighbors = 28325
+Ave neighs/atom = 11.33
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      80            0    4.0361093            0    4.0361093    59.222435 
+      81            0    1.3881798            0    1.3881798    41.953718 
+      82            0   0.27963712            0   0.27963712    34.458153 
+      83            0 -0.027669726            0 -0.027669726    32.363955 
+      84            0  -0.37030062            0  -0.37030062    29.921155 
+      85            0  -0.60764833            0  -0.60764833    28.255858 
+      86            0   -0.7571808            0   -0.7571808    27.195934 
+      87            0  -0.89460643            0  -0.89460643    26.202321 
+      88            0  -0.96080854            0  -0.96080854    25.741651 
+      89            0   -1.0194781            0   -1.0194781    25.324323 
+      90            0   -1.0637943            0   -1.0637943      24.9965 
+Loop time of 0.011281 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         4.03610925969     -1.01947808117     -1.06379432983
+  Force two-norm initial, final = 12187.6 545.261
+  Force max component initial, final = 1351.69 92.3548
+  Final line search alpha, max atom move = 0.000969229 0.089513
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.00468087 (41.4934)
+Neigh time (%) = 0.000908017 (8.04907)
+Comm  time (%) = 0.000690103 (6.11738)
+Outpt time (%) = 0.00406533 (36.037)
+Other time (%) = 0.000936687 (8.30322)
+
+Nlocal:    625 ave 630 max 621 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Nghost:    287 ave 291 max 283 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:    7107.5 ave 7201 max 7017 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+
+Total # of neighbors = 28430
+Ave neighs/atom = 11.372
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      90            0     3.125718            0     3.125718    52.867181 
+      91            0   0.53212967            0   0.53212967    35.875122 
+      92            0  -0.34301857            0  -0.34301857    29.831322 
+      93            0  -0.58227566            0  -0.58227566    28.151184 
+      94            0  -0.79489064            0  -0.79489064    26.623007 
+      95            0  -0.97574132            0  -0.97574132    25.298929 
+      96            0   -1.0874104            0   -1.0874104    24.482683 
+      97            0   -1.1719839            0   -1.1719839    23.862768 
+      98            0   -1.2392036            0   -1.2392036    23.370772 
+      99            0   -1.2964836            0   -1.2964836    22.943244 
+     100            0   -1.3478016            0   -1.3478016    22.567963 
+Loop time of 0.0100085 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         3.12571795497     -1.29648360341     -1.34780157905
+  Force two-norm initial, final = 11455.2 530.242
+  Force max component initial, final = 1096.07 260.447
+  Final line search alpha, max atom move = 0.00055639 0.14491
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00359488 (35.9184)
+Neigh time (%) = 0.000907004 (9.06238)
+Comm  time (%) = 0.000564218 (5.63741)
+Outpt time (%) = 0.00406653 (40.6309)
+Other time (%) = 0.000875831 (8.75091)
+
+Nlocal:    625 ave 631 max 620 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    290.5 ave 295 max 286 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:    7139.5 ave 7236 max 7066 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 28558
+Ave neighs/atom = 11.4232
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     100            0    3.0454477            0    3.0454477    52.211737 
+     101            0   0.37762092            0   0.37762092    34.686047 
+     102            0  -0.14581755            0  -0.14581755    31.107565 
+     103            0  -0.42841021            0  -0.42841021    29.141463 
+     104            0  -0.68603979            0  -0.68603979    27.322046 
+     105            0  -0.83601254            0  -0.83601254    26.242466 
+     106            0  -0.99162456            0  -0.99162456    25.109576 
+     107            0   -1.1100134            0   -1.1100134    24.238707 
+     108            0   -1.2082157            0   -1.2082157    23.525014 
+     109            0   -1.2572245            0   -1.2572245    23.158233 
+     110            0   -1.2876903            0   -1.2876903    22.942477 
+Loop time of 0.0104213 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         3.04544768565     -1.25722445623     -1.28769033314
+  Force two-norm initial, final = 10849.1 693.937
+  Force max component initial, final = 904.387 236.839
+  Final line search alpha, max atom move = 0.000117815 0.027903
+  Iterations, force evaluations = 10 11
+
+Pair  time (%) = 0.00395721 (37.9724)
+Neigh time (%) = 0.000905097 (8.68508)
+Comm  time (%) = 0.000644565 (6.18508)
+Outpt time (%) = 0.00403285 (38.6982)
+Other time (%) = 0.000881553 (8.45916)
+
+Nlocal:    625 ave 635 max 619 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost:    293.75 ave 299 max 288 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    7176 ave 7351 max 7047 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 28704
+Ave neighs/atom = 11.4816
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     110            0    2.7373476            0    2.7373476    49.916663 
+     111            0   0.27920158            0   0.27920158    33.800547 
+     112            0  -0.20019322            0  -0.20019322     30.51445 
+     113            0  -0.53185019            0  -0.53185019    28.218677 
+     114            0  -0.83093001            0  -0.83093001    26.099658 
+     115            0   -1.0242231            0   -1.0242231    24.694823 
+     116            0   -1.1583232            0   -1.1583232    23.729291 
+     117            0   -1.2254882            0   -1.2254882     23.24164 
+     118            0   -1.3210175            0   -1.3210175    22.517164 
+     119            0   -1.3863132            0   -1.3863132    22.040913 
+     120            0   -1.4387351            0   -1.4387351    21.669171 
+Loop time of 0.0104623 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+          2.7373476491     -1.38631322727     -1.43873508821
+  Force two-norm initial, final = 10875.8 508.589
+  Force max component initial, final = 982.141 152.413
+  Final line search alpha, max atom move = 0.000364516 0.0555571
+  Iterations, force evaluations = 10 11
+
+Pair  time (%) = 0.00395113 (37.7655)
+Neigh time (%) = 0.000912726 (8.72396)
+Comm  time (%) = 0.000642478 (6.1409)
+Outpt time (%) = 0.0040555 (38.763)
+Other time (%) = 0.000900447 (8.6066)
+
+Nlocal:    625 ave 635 max 616 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Nghost:    294.25 ave 298 max 289 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs:    7165.25 ave 7309 max 7016 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+
+Total # of neighbors = 28661
+Ave neighs/atom = 11.4644
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     120            0     2.231579            0     2.231579    46.568479 
+     121            0   0.10623671            0   0.10623671    32.582536 
+     122            0  -0.57013613            0  -0.57013613    27.925741 
+     123            0  -0.82491886            0  -0.82491886    26.137265 
+     124            0    -1.032301            0    -1.032301     24.65678 
+     125            0   -1.1759783            0   -1.1759783    23.611572 
+     126            0   -1.2850499            0   -1.2850499    22.811747 
+     127            0   -1.3713102            0   -1.3713102    22.160066 
+     128            0    -1.421629            0    -1.421629    21.795582 
+     129            0   -1.4557009            0   -1.4557009    21.556374 
+     130            0   -1.4891168            0   -1.4891168    21.308053 
+Loop time of 0.0116708 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.23157898725     -1.45570090921     -1.48911681685
+  Force two-norm initial, final = 9946.33 373.99
+  Force max component initial, final = 1003.46 83.0505
+  Final line search alpha, max atom move = 0.000997891 0.0828754
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.00466818 (39.9989)
+Neigh time (%) = 0.0012086 (10.3558)
+Comm  time (%) = 0.00076437 (6.54944)
+Outpt time (%) = 0.00407952 (34.955)
+Other time (%) = 0.000950098 (8.14084)
+
+Nlocal:    625 ave 634 max 616 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost:    294 ave 306 max 285 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs:    7190.25 ave 7319 max 7089 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 28761
+Ave neighs/atom = 11.5044
+Neighbor list builds = 4
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     130            0     2.468581            0     2.468581    48.058148 
+     131            0   0.23907579            0   0.23907579    33.424381 
+     132            0  -0.57700066            0  -0.57700066    27.834841 
+     133            0  -0.78159015            0  -0.78159015    26.389175 
+     134            0  -0.96518905            0  -0.96518905    25.087162 
+     135            0   -1.1206213            0   -1.1206213    23.938563 
+     136            0   -1.2989415            0   -1.2989415    22.649792 
+     137            0   -1.3646103            0   -1.3646103    22.169499 
+     138            0    -1.404925            0    -1.404925    21.882639 
+     139            0   -1.4453211            0   -1.4453211    21.590433 
+     140            0    -1.476957            0    -1.476957    21.357542 
+Loop time of 0.0113478 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.46858101287     -1.44532109888     -1.47695704321
+  Force two-norm initial, final = 10339.5 404.157
+  Force max component initial, final = 1066.37 79.792
+  Final line search alpha, max atom move = 0.000516371 0.0412023
+  Iterations, force evaluations = 10 13
+
+Pair  time (%) = 0.00466353 (41.0964)
+Neigh time (%) = 0.000915468 (8.06738)
+Comm  time (%) = 0.000732958 (6.45905)
+Outpt time (%) = 0.00408739 (36.0193)
+Other time (%) = 0.000948429 (8.35785)
+
+Nlocal:    625 ave 630 max 619 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:    297 ave 308 max 291 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+Neighs:    7210.75 ave 7293 max 7157 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 28843
+Ave neighs/atom = 11.5372
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     140            0    2.0546282            0    2.0546282    45.130766 
+     141            0  0.063378271            0  0.063378271    32.071438 
+     142            0  -0.75409628            0  -0.75409628    26.467076 
+     143            0  -0.99188685            0  -0.99188685    24.768145 
+     144            0   -1.1940141            0   -1.1940141    23.325743 
+     145            0   -1.2863947            0   -1.2863947    22.657693 
+     146            0   -1.4049088            0   -1.4049088    21.739543 
+     147            0   -1.4732876            0   -1.4732876    21.244532 
+     148            0   -1.5158202            0   -1.5158202    20.947078 
+     149            0   -1.5492971            0   -1.5492971    20.696077 
+     150            0   -1.5871773            0   -1.5871773    20.409409 
+Loop time of 0.0121427 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.05462816117     -1.54929713072     -1.58717731498
+  Force two-norm initial, final = 10054.9 460.349
+  Force max component initial, final = 1183.37 112.406
+  Final line search alpha, max atom move = 0.00067079 0.0754006
+  Iterations, force evaluations = 10 15
+
+Pair  time (%) = 0.00539333 (44.4164)
+Neigh time (%) = 0.000901341 (7.42293)
+Comm  time (%) = 0.000786364 (6.47605)
+Outpt time (%) = 0.00408238 (33.6202)
+Other time (%) = 0.000979245 (8.0645)
+
+Nlocal:    625 ave 627 max 622 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Nghost:    296 ave 303 max 292 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    7215.25 ave 7277 max 7165 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 28861
+Ave neighs/atom = 11.5444
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     150            0    2.1501435            0    2.1501435    45.854873 
+     151            0  0.062697748            0  0.062697748    32.113988 
+     152            0  -0.57549777            0  -0.57549777    27.750033 
+     153            0  -0.81350196            0  -0.81350196    26.101995 
+     154            0   -1.0553818            0   -1.0553818    24.383326 
+     155            0    -1.205518            0    -1.205518      23.2918 
+     156            0   -1.3021965            0   -1.3021965    22.595323 
+     157            0   -1.3787145            0   -1.3787145    22.023536 
+     158            0   -1.4667773            0   -1.4667773    21.377314 
+     159            0   -1.4990249            0   -1.4990249     21.14571 
+     160            0   -1.5341333            0   -1.5341333    20.884655 
+Loop time of 0.00999629 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         2.15014348714     -1.49902493946     -1.53413332365
+  Force two-norm initial, final = 9686.62 465.976
+  Force max component initial, final = 1025.75 184.146
+  Final line search alpha, max atom move = 0.000606717 0.111725
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00359142 (35.9275)
+Neigh time (%) = 0.000905931 (9.06267)
+Comm  time (%) = 0.000550687 (5.50891)
+Outpt time (%) = 0.00407612 (40.7763)
+Other time (%) = 0.000872135 (8.72458)
+
+Nlocal:    625 ave 626 max 624 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:    299.5 ave 310 max 292 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs:    7219.25 ave 7277 max 7155 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+
+Total # of neighbors = 28877
+Ave neighs/atom = 11.5508
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     160            0    1.8339319            0    1.8339319    43.573087 
+     161            0  -0.15883074            0  -0.15883074    30.485408 
+     162            0  -0.88242605            0  -0.88242605    25.479286 
+     163            0   -1.1028834            0   -1.1028834    23.930039 
+     164            0   -1.3016251            0   -1.3016251    22.476064 
+     165            0   -1.4075881            0   -1.4075881    21.708433 
+     166            0   -1.4998541            0   -1.4998541    21.023248 
+     167            0   -1.5636502            0   -1.5636502    20.550491 
+     168            0   -1.6221148            0   -1.6221148    20.112975 
+     169            0   -1.6633102            0   -1.6633102    19.808456 
+     170            0   -1.6929671            0   -1.6929671    19.579216 
+Loop time of 0.00960529 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         1.83393187932     -1.66331017868     -1.69296708374
+  Force two-norm initial, final = 9975.74 475.873
+  Force max component initial, final = 1076.81 151.665
+  Final line search alpha, max atom move = 0.00168794 0.256002
+  Iterations, force evaluations = 10 10
+
+Pair  time (%) = 0.00359744 (37.4527)
+Neigh time (%) = 0.000600696 (6.2538)
+Comm  time (%) = 0.000516534 (5.3776)
+Outpt time (%) = 0.00404549 (42.1173)
+Other time (%) = 0.000845134 (8.79863)
+
+Nlocal:    625 ave 627 max 624 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    299 ave 310 max 288 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    7226.25 ave 7297 max 7198 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 28905
+Ave neighs/atom = 11.562
+Neighbor list builds = 2
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     170            0    1.5622987            0    1.5622987    41.627713 
+     171            0   0.20405372            0   0.20405372     32.73863 
+     172            0  -0.87631997            0  -0.87631997    25.414386 
+     173            0   -1.1619584            0   -1.1619584    23.352987 
+     174            0    -1.353506            0    -1.353506    21.988949 
+     175            0   -1.4434669            0   -1.4434669    21.346794 
+     176            0   -1.5075839            0   -1.5075839    20.864291 
+     177            0   -1.5868121            0   -1.5868121     20.27149 
+     178            0   -1.6381464            0   -1.6381464    19.889565 
+     179            0   -1.6692179            0   -1.6692179    19.666555 
+     180            0     -1.70156            0     -1.70156     19.42945 
+Loop time of 0.0104083 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         1.56229868243     -1.66921787874     -1.70155998988
+  Force two-norm initial, final = 9429.39 308.746
+  Force max component initial, final = 1781.79 76.8635
+  Final line search alpha, max atom move = 0.000837531 0.0643756
+  Iterations, force evaluations = 10 11
+
+Pair  time (%) = 0.00394958 (37.9463)
+Neigh time (%) = 0.00091511 (8.79208)
+Comm  time (%) = 0.000590384 (5.67222)
+Outpt time (%) = 0.00406975 (39.1008)
+Other time (%) = 0.00088352 (8.48857)
+
+Nlocal:    625 ave 627 max 622 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost:    298.75 ave 305 max 293 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:    7228.75 ave 7301 max 7151 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+
+Total # of neighbors = 28915
+Ave neighs/atom = 11.566
+Neighbor list builds = 3
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     180            0    1.4799149            0    1.4799149    41.115498 
+     181            0  -0.45828563            0  -0.45828563    28.305878 
+     182            0   -1.1127382            0   -1.1127382    23.745438 
+     183            0    -1.326884            0    -1.326884    22.195474 
+     184            0   -1.4902693            0   -1.4902693    21.002247 
+     185            0   -1.5727487            0   -1.5727487    20.392828 
+     186            0   -1.6421989            0   -1.6421989    19.854484 
+     187            0    -1.668478            0    -1.668478     19.66228 
+     188            0   -1.7142757            0   -1.7142757    19.337461 
+     189            0   -1.7362458            0   -1.7362458    19.174238 
+     190            0   -1.7533386            0   -1.7533386    19.045232 
+Loop time of 0.0124404 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         1.47991489058     -1.73624575112     -1.75333859414
+  Force two-norm initial, final = 9131.13 352.22
+  Force max component initial, final = 915.834 100.035
+  Final line search alpha, max atom move = 0.000889415 0.0889726
+  Iterations, force evaluations = 10 15
+
+Pair  time (%) = 0.00540572 (43.4528)
+Neigh time (%) = 0.00120753 (9.70649)
+Comm  time (%) = 0.000805736 (6.47674)
+Outpt time (%) = 0.00404233 (32.4934)
+Other time (%) = 0.000979125 (7.8705)
+
+Nlocal:    625 ave 631 max 619 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost:    299.5 ave 307 max 290 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Neighs:    7246.5 ave 7330 max 7147 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 28986
+Ave neighs/atom = 11.5944
+Neighbor list builds = 4
+Dangerous builds = 0
+minimize 0.001 0.001 10 1000
+WARNING: Resetting reneighboring criteria during minimization
+Memory usage per processor = 2.70701 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     190            0    1.4561992            0    1.4561992    40.970034 
+     191            0  -0.12263898            0  -0.12263898    30.588401 
+     192            0  -0.96453383            0  -0.96453383    24.824541 
+     193            0   -1.1578126            0   -1.1578126    23.461941 
+     194            0   -1.3007191            0   -1.3007191    22.433693 
+     195            0   -1.4026624            0   -1.4026624     21.70126 
+     196            0   -1.4911196            0   -1.4911196    21.053133 
+     197            0   -1.5634641            0   -1.5634641    20.530531 
+     198            0   -1.5924275            0   -1.5924275    20.314473 
+     199            0   -1.6303321            0   -1.6303321    20.023515 
+     200            0   -1.6520498            0   -1.6520498    19.869534 
+Loop time of 0.0108462 on 4 procs for 10 steps with 2500 atoms
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+         1.45619920225     -1.63033211038      -1.6520498229
+  Force two-norm initial, final = 8836.39 561.478
+  Force max component initial, final = 1227.95 211.829
+  Final line search alpha, max atom move = 0.000129991 0.0275358
+  Iterations, force evaluations = 10 12
+
+Pair  time (%) = 0.00431436 (39.7777)
+Neigh time (%) = 0.000909686 (8.38714)
+Comm  time (%) = 0.000643253 (5.93068)
+Outpt time (%) = 0.00406945 (37.5196)
+Other time (%) = 0.000909448 (8.38494)
+
+Nlocal:    625 ave 626 max 623 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    298 ave 306 max 290 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:    7246.75 ave 7320 max 7153 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+
+Total # of neighbors = 28987
+Ave neighs/atom = 11.5948
+Neighbor list builds = 3
+Dangerous builds = 0
diff --git a/examples/COUPLE/lammps_spparks/log.spparks.1 b/examples/COUPLE/lammps_spparks/log.spparks.1
new file mode 100644
index 0000000000..596391348d
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/log.spparks.1
@@ -0,0 +1,271 @@
+SPPARKS (26 Aug 2010)
+# SPPARKS input for coupling MD/MC
+
+seed		 56789
+
+app_style	 potts/strain 100
+
+dimension	 2
+lattice		 sq/8n 1.0
+region		 box block 0 50 0 50 -0.5 0.5
+create_box	 box
+Created box = (0 0 -0.5) to (50 50 0.5)
+  1 by 1 by 1 processor grid
+create_sites	 box
+Creating sites ...
+  2500 sites
+  2500 sites have 8 neighbors
+set		 site range 1 100
+  2500 settings made for site
+set		 d1 value 0.0
+  2500 settings made for d1
+
+sector		 yes
+solve_style      tree
+
+diag_style       energy
+
+temperature	 1.0
+
+stats            10.0
+dump             1 10.0 dump.mc
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+         0          0          0          0          0      19766
+        10      17929          0          0     0.0776       5324
+Loop time of 0.077626 on 1 procs
+
+Solve time (%) = 0.0070138 (9.03537)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00146031 (1.88122)
+Outpt time (%) = 0.00415015 (5.34634)
+App   time (%) = 0.0614648 (79.1807)
+Other time (%) = 0.00353694 (4.55639)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        10      17929          0          0          0       5324
+        20      24582          0          0     0.0279       4750
+Loop time of 0.027904 on 1 procs
+
+Solve time (%) = 0.00271416 (9.72676)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000461817 (1.65502)
+Outpt time (%) = 0.0042181 (15.1165)
+App   time (%) = 0.0191288 (68.5521)
+Other time (%) = 0.00138116 (4.94967)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        20      24582          0          0          0       4750
+        30      30109          0          0     0.0234       4264
+Loop time of 0.023375 on 1 procs
+
+Solve time (%) = 0.00216675 (9.2695)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000342846 (1.46672)
+Outpt time (%) = 0.00416183 (17.8046)
+App   time (%) = 0.015563 (66.5796)
+Other time (%) = 0.00114059 (4.87954)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        30      30109          0          0          0       4264
+        40      35032          0          0     0.0208       3880
+Loop time of 0.020786 on 1 procs
+
+Solve time (%) = 0.0019896 (9.57182)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000316858 (1.52438)
+Outpt time (%) = 0.00413609 (19.8984)
+App   time (%) = 0.0132952 (63.962)
+Other time (%) = 0.00104833 (5.04341)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        40      35032          0          0          0       3880
+        50      39543          0          0     0.0193       3784
+Loop time of 0.0193491 on 1 procs
+
+Solve time (%) = 0.00185919 (9.60865)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000333071 (1.72138)
+Outpt time (%) = 0.00412297 (21.3083)
+App   time (%) = 0.0120728 (62.3946)
+Other time (%) = 0.000961065 (4.96698)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        50      39543          0          0          0       3784
+        60      43899          0          0     0.0187       3706
+Loop time of 0.018713 on 1 procs
+
+Solve time (%) = 0.00176001 (9.40526)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000314474 (1.68051)
+Outpt time (%) = 0.00413895 (22.118)
+App   time (%) = 0.0116153 (62.0706)
+Other time (%) = 0.000884295 (4.72556)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        60      43899          0          0          0       3706
+        70      48028          0          0     0.0179       3392
+Loop time of 0.0178769 on 1 procs
+
+Solve time (%) = 0.00174618 (9.76781)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000296593 (1.65909)
+Outpt time (%) = 0.00414801 (23.2032)
+App   time (%) = 0.0108221 (60.5367)
+Other time (%) = 0.000864029 (4.83322)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        70      48028          0          0          0       3392
+        80      51900          0          0      0.017       3208
+Loop time of 0.0169971 on 1 procs
+
+Solve time (%) = 0.00157022 (9.23819)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000290394 (1.70849)
+Outpt time (%) = 0.00416803 (24.522)
+App   time (%) = 0.0101995 (60.0076)
+Other time (%) = 0.0007689 (4.52371)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        80      51900          0          0          0       3208
+        90      55450          0          0     0.0159       3162
+Loop time of 0.0158761 on 1 procs
+
+Solve time (%) = 0.0014894 (9.38143)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000301123 (1.89671)
+Outpt time (%) = 0.00413799 (26.0644)
+App   time (%) = 0.00924802 (58.2514)
+Other time (%) = 0.00069952 (4.40613)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        90      55450          0          0          0       3162
+       100      59009          0          0     0.0158       3038
+Loop time of 0.0158172 on 1 procs
+
+Solve time (%) = 0.00142503 (9.00938)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000296831 (1.87664)
+Outpt time (%) = 0.00412178 (26.0589)
+App   time (%) = 0.00923729 (58.4004)
+Other time (%) = 0.000736237 (4.65467)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       100      59009          0          0          0       3038
+       110      62454          0          0     0.0155       3066
+Loop time of 0.015537 on 1 procs
+
+Solve time (%) = 0.00135612 (8.72834)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000293732 (1.89053)
+Outpt time (%) = 0.00415182 (26.7221)
+App   time (%) = 0.00904965 (58.2457)
+Other time (%) = 0.000685692 (4.41328)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       110      62454          0          0          0       3066
+       120      65856          0          0     0.0152       2898
+Loop time of 0.0152211 on 1 procs
+
+Solve time (%) = 0.00139046 (9.13505)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000291109 (1.91253)
+Outpt time (%) = 0.0041492 (27.2595)
+App   time (%) = 0.00871038 (57.2257)
+Other time (%) = 0.00067997 (4.46728)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       120      65856          0          0          0       2898
+       130      68856          0          0     0.0137       2798
+Loop time of 0.0137191 on 1 procs
+
+Solve time (%) = 0.00130701 (9.52695)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000296831 (2.16364)
+Outpt time (%) = 0.00412989 (30.1032)
+App   time (%) = 0.00742817 (54.1448)
+Other time (%) = 0.000557184 (4.06138)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       130      68856          0          0          0       2798
+       140      71967          0          0     0.0141       2700
+Loop time of 0.0141542 on 1 procs
+
+Solve time (%) = 0.00132799 (9.38232)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000284195 (2.00785)
+Outpt time (%) = 0.00414681 (29.2974)
+App   time (%) = 0.00777125 (54.9042)
+Other time (%) = 0.000623941 (4.40817)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       140      71967          0          0          0       2700
+       150      74773          0          0     0.0132       2644
+Loop time of 0.0131881 on 1 procs
+
+Solve time (%) = 0.00111961 (8.48956)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000277758 (2.10612)
+Outpt time (%) = 0.00413394 (31.3459)
+App   time (%) = 0.00711513 (53.951)
+Other time (%) = 0.000541687 (4.10738)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       150      74773          0          0          0       2644
+       160      77662          0          0     0.0134       2616
+Loop time of 0.0133891 on 1 procs
+
+Solve time (%) = 0.00116301 (8.68621)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00027895 (2.08341)
+Outpt time (%) = 0.00415397 (31.025)
+App   time (%) = 0.00725079 (54.1544)
+Other time (%) = 0.000542402 (4.05107)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       160      77662          0          0          0       2616
+       170      80475          0          0     0.0131       2538
+Loop time of 0.0130939 on 1 procs
+
+Solve time (%) = 0.00108457 (8.28296)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000279665 (2.13583)
+Outpt time (%) = 0.00412798 (31.5259)
+App   time (%) = 0.00700951 (53.5324)
+Other time (%) = 0.000592232 (4.52294)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       170      80475          0          0          0       2538
+       180      83407          0          0     0.0136       2660
+Loop time of 0.0136199 on 1 procs
+
+Solve time (%) = 0.00117278 (8.61079)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000262737 (1.92907)
+Outpt time (%) = 0.00413108 (30.3312)
+App   time (%) = 0.0074532 (54.7229)
+Other time (%) = 0.0006001 (4.40605)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       180      83407          0          0          0       2660
+       190      86407          0          0     0.0138       2656
+Loop time of 0.013859 on 1 procs
+
+Solve time (%) = 0.00119066 (8.59124)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000247717 (1.7874)
+Outpt time (%) = 0.00414801 (29.93)
+App   time (%) = 0.00767326 (55.3665)
+Other time (%) = 0.000599384 (4.32486)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       190      86407          0          0          0       2656
+       200      88961          0          0     0.0124       2374
+Loop time of 0.0124531 on 1 procs
+
+Solve time (%) = 0.00107932 (8.6671)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000233412 (1.87433)
+Outpt time (%) = 0.00414777 (33.3072)
+App   time (%) = 0.00648117 (52.0447)
+Other time (%) = 0.000511408 (4.10668)
diff --git a/examples/COUPLE/lammps_spparks/log.spparks.4 b/examples/COUPLE/lammps_spparks/log.spparks.4
new file mode 100644
index 0000000000..e245935e3a
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/log.spparks.4
@@ -0,0 +1,271 @@
+SPPARKS (26 Aug 2010)
+# SPPARKS input for coupling MD/MC
+
+seed		 56789
+
+app_style	 potts/strain 100
+
+dimension	 2
+lattice		 sq/8n 1.0
+region		 box block 0 50 0 50 -0.5 0.5
+create_box	 box
+Created box = (0 0 -0.5) to (50 50 0.5)
+  2 by 2 by 1 processor grid
+create_sites	 box
+Creating sites ...
+  2500 sites
+  2500 sites have 8 neighbors
+set		 site range 1 100
+  2500 settings made for site
+set		 d1 value 0.0
+  2500 settings made for d1
+
+sector		 yes
+solve_style      tree
+
+diag_style       energy
+
+temperature	 1.0
+
+stats            10.0
+dump             1 10.0 dump.mc
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+         0          0          0          0          0      19766
+        10      18695          0          0      0.024       5696
+Loop time of 0.0240365 on 4 procs
+
+Solve time (%) = 0.0017997 (7.48737)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00263286 (10.9536)
+Outpt time (%) = 0.00416493 (17.3275)
+App   time (%) = 0.0137114 (57.044)
+Other time (%) = 0.00172764 (7.18756)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        10      18695          0          0          0       5696
+        20      25730          0          0     0.0114       4806
+Loop time of 0.0113776 on 4 procs
+
+Solve time (%) = 0.000647247 (5.68877)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.0013088 (11.5033)
+Outpt time (%) = 0.00417346 (36.6812)
+App   time (%) = 0.0045594 (40.0733)
+Other time (%) = 0.000688732 (6.05338)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        20      25730          0          0          0       4806
+        30      31377          0          0    0.00985       4308
+Loop time of 0.00987101 on 4 procs
+
+Solve time (%) = 0.000525832 (5.32704)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.0012235 (12.3949)
+Outpt time (%) = 0.00415748 (42.1181)
+App   time (%) = 0.00343758 (34.825)
+Other time (%) = 0.000526607 (5.33489)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        30      31377          0          0          0       4308
+        40      36311          0          0     0.0092       3840
+Loop time of 0.00922179 on 4 procs
+
+Solve time (%) = 0.000474155 (5.14168)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00114667 (12.4344)
+Outpt time (%) = 0.00414455 (44.943)
+App   time (%) = 0.00293165 (31.7905)
+Other time (%) = 0.000524759 (5.69043)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        40      36311          0          0          0       3840
+        50      40886          0          0    0.00891       3534
+Loop time of 0.0089252 on 4 procs
+
+Solve time (%) = 0.000433862 (4.86109)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00113171 (12.68)
+Outpt time (%) = 0.00413698 (46.3517)
+App   time (%) = 0.00268257 (30.0561)
+Other time (%) = 0.000540078 (6.05116)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        50      40886          0          0          0       3534
+        60      44888          0          0    0.00831       3306
+Loop time of 0.00833625 on 4 procs
+
+Solve time (%) = 0.000383437 (4.59963)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00106108 (12.7285)
+Outpt time (%) = 0.00413227 (49.5699)
+App   time (%) = 0.00232393 (27.8774)
+Other time (%) = 0.000435531 (5.22455)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        60      44888          0          0          0       3306
+        70      48583          0          0    0.00806       3078
+Loop time of 0.0080772 on 4 procs
+
+Solve time (%) = 0.000353277 (4.37375)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00102895 (12.739)
+Outpt time (%) = 0.0041061 (50.8357)
+App   time (%) = 0.00213838 (26.4742)
+Other time (%) = 0.000450492 (5.57732)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        70      48583          0          0          0       3078
+        80      52044          0          0    0.00786       2998
+Loop time of 0.00788343 on 4 procs
+
+Solve time (%) = 0.000333607 (4.23175)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00101435 (12.8669)
+Outpt time (%) = 0.00420028 (53.2799)
+App   time (%) = 0.00198931 (25.234)
+Other time (%) = 0.000345886 (4.3875)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        80      52044          0          0          0       2998
+        90      55352          0          0     0.0083       3026
+Loop time of 0.00831437 on 4 procs
+
+Solve time (%) = 0.00031358 (3.77154)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00111783 (13.4445)
+Outpt time (%) = 0.00467652 (56.2462)
+App   time (%) = 0.00188529 (22.6751)
+Other time (%) = 0.00032115 (3.86259)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+        90      55352          0          0          0       3026
+       100      58494          0          0    0.00733       2742
+Loop time of 0.00735307 on 4 procs
+
+Solve time (%) = 0.000297189 (4.0417)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000801027 (10.8938)
+Outpt time (%) = 0.00418043 (56.8529)
+App   time (%) = 0.00179577 (24.422)
+Other time (%) = 0.000278652 (3.7896)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       100      58494          0          0          0       2742
+       110      61498          0          0    0.00732       2636
+Loop time of 0.00733691 on 4 procs
+
+Solve time (%) = 0.000282168 (3.84587)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000877678 (11.9625)
+Outpt time (%) = 0.00414526 (56.4987)
+App   time (%) = 0.00174332 (23.7609)
+Other time (%) = 0.000288486 (3.93199)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       110      61498          0          0          0       2636
+       120      64343          0          0    0.00719       2518
+Loop time of 0.00721735 on 4 procs
+
+Solve time (%) = 0.000270605 (3.74937)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00078702 (10.9046)
+Outpt time (%) = 0.00416625 (57.7254)
+App   time (%) = 0.00162369 (22.497)
+Other time (%) = 0.000369787 (5.12359)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       120      64343          0          0          0       2518
+       130      66901          0          0    0.00709       2480
+Loop time of 0.00710845 on 4 procs
+
+Solve time (%) = 0.000247002 (3.47476)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00100386 (14.1221)
+Outpt time (%) = 0.00416774 (58.6307)
+App   time (%) = 0.00143349 (20.166)
+Other time (%) = 0.00025636 (3.60641)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       130      66901          0          0          0       2480
+       140      69617          0          0    0.00723       2462
+Loop time of 0.00725645 on 4 procs
+
+Solve time (%) = 0.000262678 (3.61992)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000848353 (11.691)
+Outpt time (%) = 0.00418752 (57.7076)
+App   time (%) = 0.00152171 (20.9704)
+Other time (%) = 0.000436187 (6.01102)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       140      69617          0          0          0       2462
+       150      72516          0          0     0.0077       2368
+Loop time of 0.00771403 on 4 procs
+
+Solve time (%) = 0.000279188 (3.61922)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00115103 (14.9212)
+Outpt time (%) = 0.00420797 (54.5495)
+App   time (%) = 0.00164241 (21.2911)
+Other time (%) = 0.000433445 (5.61892)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       150      72516          0          0          0       2368
+       160      75201          0          0    0.00745       2384
+Loop time of 0.00747746 on 4 procs
+
+Solve time (%) = 0.00026089 (3.48901)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00115579 (15.457)
+Outpt time (%) = 0.00416714 (55.7293)
+App   time (%) = 0.0015164 (20.2796)
+Other time (%) = 0.000377238 (5.045)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       160      75201          0          0          0       2384
+       170      77794          0          0    0.00709       2286
+Loop time of 0.00710869 on 4 procs
+
+Solve time (%) = 0.000261724 (3.68175)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000879705 (12.3751)
+Outpt time (%) = 0.00419676 (59.0371)
+App   time (%) = 0.00145274 (20.4362)
+Other time (%) = 0.000317752 (4.46992)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       170      77794          0          0          0       2286
+       180      80320          0          0    0.00723       2186
+Loop time of 0.00725418 on 4 procs
+
+Solve time (%) = 0.000241041 (3.32279)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.00100464 (13.8491)
+Outpt time (%) = 0.00413877 (57.0535)
+App   time (%) = 0.00144053 (19.8579)
+Other time (%) = 0.000429213 (5.91677)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       180      80320          0          0          0       2186
+       190      82621          0          0    0.00686       2204
+Loop time of 0.00687295 on 4 procs
+
+Solve time (%) = 0.000222385 (3.23565)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000860512 (12.5203)
+Outpt time (%) = 0.00418121 (60.8357)
+App   time (%) = 0.00126499 (18.4053)
+Other time (%) = 0.000343859 (5.00308)
+run 10Setting up run ...
+      Time    Naccept    Nreject    Nsweeps        CPU     Energy
+       190      82621          0          0          0       2204
+       200      84907          0          0    0.00681       2276
+Loop time of 0.0068413 on 4 procs
+
+Solve time (%) = 0.000233412 (3.4118)
+Update time (%) = 0 (0)
+Comm  time (%) = 0.000758171 (11.0823)
+Outpt time (%) = 0.00421125 (61.5562)
+App   time (%) = 0.00125164 (18.2953)
+Other time (%) = 0.000386834 (5.65439)
diff --git a/examples/COUPLE/lammps_spparks/spkpath.h b/examples/COUPLE/lammps_spparks/spkpath.h
new file mode 100644
index 0000000000..2c1d959829
--- /dev/null
+++ b/examples/COUPLE/lammps_spparks/spkpath.h
@@ -0,0 +1 @@
+#define SPKPATH /home/sjplimp/spparks
diff --git a/examples/COUPLE/library/Makefile.g++ b/examples/COUPLE/library/Makefile.g++
new file mode 100644
index 0000000000..07e5807680
--- /dev/null
+++ b/examples/COUPLE/library/Makefile.g++
@@ -0,0 +1,42 @@
+# Makefile for coupling library
+
+SHELL = /bin/sh
+
+# System-specific settings
+
+CC =		g++
+CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK
+DEPFLAGS =	-M
+LINK =		g++
+LINKFLAGS =	-g -O
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SIZE =		size
+
+# Files
+
+LIB = 	libcouple.a
+SRC =	$(wildcard *.cpp)
+INC =	$(wildcard *.h)
+OBJ = 	$(SRC:.cpp=.o)
+
+# Targets
+
+lib:	$(OBJ)
+	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
+
+clean:
+	rm $(LIB) *.o *.d
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CC) $(CCFLAGS) -c $<
+
+%.d:%.cpp
+	$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+include $(DEPENDS)
diff --git a/examples/COUPLE/library/README b/examples/COUPLE/library/README
new file mode 100644
index 0000000000..6bf0e6e6e4
--- /dev/null
+++ b/examples/COUPLE/library/README
@@ -0,0 +1,16 @@
+This directory has a small collection of routines, useful for
+exchanging data between 2 codes being run together as a coupled
+application.  It is used by the LAMMPS <-> Quest and LAMMPS <->
+SPPARKS applications in 2 sister directories.
+
+The library dir has a Makefile (which you may need to edit for your
+box).  If you type
+
+g++ -f Makefile.g++
+
+you should create libcouple.a, which the other coupled applications
+link to.
+
+Note that the library uses MPI, so the Makefile you use needs to
+include a path to the MPI include file, if it is not someplace
+the compiler will find it.
diff --git a/examples/COUPLE/library/error.cpp b/examples/COUPLE/library/error.cpp
new file mode 100644
index 0000000000..c70ec26f93
--- /dev/null
+++ b/examples/COUPLE/library/error.cpp
@@ -0,0 +1,42 @@
+#include "mpi.h"
+#include "stdlib.h"
+#include "stdio.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+Error::Error(MPI_Comm caller)
+{
+  comm = caller;
+  MPI_Comm_rank(comm,&me);
+}
+
+/* ----------------------------------------------------------------------
+   called by all procs
+------------------------------------------------------------------------- */
+
+void Error::all(const char *str)
+{
+  if (me == 0) printf("ERROR: %s\n",str);
+  MPI_Finalize();
+  exit(1);
+}
+
+/* ----------------------------------------------------------------------
+   called by one proc
+------------------------------------------------------------------------- */
+
+void Error::one(const char *str)
+{
+  printf("ERROR on proc %d: %s\n",me,str);
+  MPI_Abort(comm,1);
+}
+
+/* ----------------------------------------------------------------------
+   called by one proc
+------------------------------------------------------------------------- */
+
+void Error::warning(const char *str)
+{
+  printf("WARNING: %s\n",str);
+}
diff --git a/examples/COUPLE/library/error.d b/examples/COUPLE/library/error.d
new file mode 100644
index 0000000000..17e50f9211
--- /dev/null
+++ b/examples/COUPLE/library/error.d
@@ -0,0 +1,19 @@
+error.o: error.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
+  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
+  /usr/include/stdlib.h /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/bits/types.h \
+  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
+  /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/stdio.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h error.h
diff --git a/examples/COUPLE/library/error.h b/examples/COUPLE/library/error.h
new file mode 100644
index 0000000000..f62f620585
--- /dev/null
+++ b/examples/COUPLE/library/error.h
@@ -0,0 +1,19 @@
+#ifndef ERROR_H
+#define ERROR_H
+
+#include "mpi.h"
+
+class Error {
+ public:
+  Error(MPI_Comm);
+
+  void all(const char *);
+  void one(const char *);
+  void warning(const char *);
+
+ private:
+  MPI_Comm comm;
+  int me;
+};
+
+#endif
diff --git a/examples/COUPLE/library/files.cpp b/examples/COUPLE/library/files.cpp
new file mode 100644
index 0000000000..83464deb32
--- /dev/null
+++ b/examples/COUPLE/library/files.cpp
@@ -0,0 +1,48 @@
+#include "stdio.h"
+#include "string.h"
+#include "files.h"
+
+#define MAXLINE 256
+
+/* ---------------------------------------------------------------------- */
+
+void replace(char *file, char *header, int n, char **lines)
+{
+  FILE *fpr = fopen(file,"r");
+  FILE *fpw = fopen("tmp.file","w");
+
+  char line[MAXLINE];
+  while (fgets(line,MAXLINE,fpr)) {
+    if (strstr(line,header)) {
+      fprintf(fpw,"%s",line);
+      for (int i = 0; i < n; i++) {
+	fgets(line,MAXLINE,fpr);
+	fprintf(fpw,"%s",lines[i]);
+      }
+    } else fprintf(fpw,"%s",line);
+  }
+
+  fclose(fpr);
+  fclose(fpw);
+  rename("tmp.file",file);
+}
+
+/* ---------------------------------------------------------------------- */
+
+char **extract(char *file, char *header, int n, char **lines)
+{
+  FILE *fp = fopen(file,"r");
+
+  char line[MAXLINE];
+  while (fgets(line,MAXLINE,fp)) {
+    if (strstr(line,header)) {
+      for (int i = 0; i < n; i++) {
+	fgets(line,MAXLINE,fp);
+	sprintf(lines[i],"%s",line);
+      }
+      break;
+    }
+  }
+
+  fclose(fp);
+}
diff --git a/examples/COUPLE/library/files.d b/examples/COUPLE/library/files.d
new file mode 100644
index 0000000000..802f0f6e7a
--- /dev/null
+++ b/examples/COUPLE/library/files.d
@@ -0,0 +1,11 @@
+files.o: files.cpp /usr/include/stdio.h /usr/include/features.h \
+  /usr/include/sys/cdefs.h /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h /usr/include/string.h /usr/include/xlocale.h \
+  files.h
diff --git a/examples/COUPLE/library/files.h b/examples/COUPLE/library/files.h
new file mode 100644
index 0000000000..75812d2991
--- /dev/null
+++ b/examples/COUPLE/library/files.h
@@ -0,0 +1,2 @@
+void replace(char *, char *, int, char **);
+char **extract(char *, char *, int, char **);
diff --git a/examples/COUPLE/library/irregular.cpp b/examples/COUPLE/library/irregular.cpp
new file mode 100644
index 0000000000..aea9b8332c
--- /dev/null
+++ b/examples/COUPLE/library/irregular.cpp
@@ -0,0 +1,393 @@
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "irregular.h"
+#include "memory.h"
+#include "error.h"
+
+#define MAX(A,B) ((A) > (B)) ? (A) : (B)
+
+enum{UNSET,SET};
+enum{NONE,SAME,VARYING};
+
+/* ---------------------------------------------------------------------- */
+
+Irregular::Irregular(MPI_Comm caller)
+{
+  comm = caller;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+
+  memory = new Memory(comm);
+  error = new Error(comm);
+
+  init();
+
+  patternflag = UNSET;
+  sizestyle = NONE;
+}
+
+/* ---------------------------------------------------------------------- */
+
+Irregular::~Irregular()
+{
+  delete memory;
+  delete error;
+  deallocate();
+}
+
+/* ----------------------------------------------------------------------
+  n = # of datums contributed by this proc
+  proclist = which proc each datum is to be sent to
+------------------------------------------------------------------------- */
+
+void Irregular::pattern(int n, int *proclist)
+{
+  // free any previous irregular info
+
+  deallocate();
+  init();
+
+  patternflag = SET;
+  sizestyle = NONE;
+
+  ndatumsend = n;
+
+  // list = 1 for procs I send to, including self
+  // nrecv = # of messages I receive, not including self
+  // self = 0 if no data for self, 1 if there is
+
+  int *list = new int[nprocs];
+  int *counts = new int[nprocs];
+
+  for (int i = 0; i < nprocs; i++) {
+    list[i] = 0;
+    counts[i] = 1;
+  }
+
+  for (int i = 0; i < n; i++) list[proclist[i]] = 1;
+  MPI_Reduce_scatter(list,&nrecv,counts,MPI_INT,MPI_SUM,comm);
+
+  self = 0;
+  if (list[me]) self = 1;
+  if (self) nrecv--;
+
+  // storage for recv info, not including self
+
+  recvproc = new int[nrecv];
+  recvcount = new int[nrecv];
+  recvsize = new int[nrecv];
+  request = new MPI_Request[nrecv];
+  status = new MPI_Status[nrecv];
+
+  // list = # of datums to send to each proc, including self
+  // nsend = # of messages I send, not including self
+  
+  for (int i = 0; i < nprocs; i++) list[i] = 0;
+  for (int i = 0; i < n; i++) list[proclist[i]]++;
+
+  nsend = 0;
+  for (int i = 0; i < nprocs; i++) if (list[i] > 0) nsend++;
+  if (self) nsend--;
+
+  // storage for send info, including self
+
+  sendproc = new int[nsend+self];
+  sendcount = new int[nsend+self];
+  sendsize = new int[nsend+self];
+  sendindices = (int *) memory->smalloc(n*sizeof(int),"sendindices");
+
+  // setup sendprocs and sendcounts, including self
+  // each proc begins with iproc > me, and continues until iproc = me
+  // list ends up with pointer to which send that proc is associated with
+
+  int iproc = me;
+  int isend = 0;
+  for (int i = 0; i < nprocs; i++) {
+    iproc++;
+    if (iproc == nprocs) iproc = 0;
+    if (list[iproc] > 0) {
+      sendproc[isend] = iproc;
+      sendcount[isend] = list[iproc];
+      list[iproc] = isend;
+      isend++;
+    }
+  }
+
+  // post all receives for datum counts
+
+  for (int i = 0; i < nrecv; i++)
+    MPI_Irecv(&recvcount[i],1,MPI_INT,MPI_ANY_SOURCE,0,comm,&request[i]);
+
+  // barrier to insure receives are posted
+
+  MPI_Barrier(comm);
+
+  // send each datum count, packing buf with needed datums
+
+  for (int i = 0; i < nsend; i++)
+    MPI_Send(&sendcount[i],1,MPI_INT,sendproc[i],0,comm);
+
+  // insure all MPI_ANY_SOURCE messages are received
+  // set recvproc
+
+  if (nrecv) MPI_Waitall(nrecv,request,status);
+  for (int i = 0; i < nrecv; i++) recvproc[i] = status[i].MPI_SOURCE;
+
+  // ndatumrecv = total datums received, including self
+
+  ndatumrecv = 0;
+  for (int i = 0; i < nrecv; i++)
+    ndatumrecv += recvcount[i];
+  if (self) ndatumrecv += sendcount[nsend];
+
+  // setup sendindices, including self
+  // counts = offset into sendindices for each proc I send to
+  // let sc0 = sendcount[0], sc1 = sendcount[1], etc
+  // sendindices[0:sc0-1] = indices of datums in 1st message
+  // sendindices[sc0:sc0+sc1-1] = indices of datums in 2nd message, etc
+
+  counts[0] = 0;
+  for (int i = 1; i < nsend+self; i++)
+    counts[i] = counts[i-1] + sendcount[i-1];
+
+  for (int i = 0; i < n; i++) {
+    isend = list[proclist[i]];
+    sendindices[counts[isend]++] = i;
+  }
+
+  // clean up
+
+  delete [] counts;
+  delete [] list;
+}
+
+/* ----------------------------------------------------------------------
+  n = size of each received datum
+  return total size in bytes of received data on this proc
+------------------------------------------------------------------------- */
+
+int Irregular::size(int n)
+{
+  if (patternflag == UNSET) error->all("Cannot size without pattern");
+  sizestyle = SAME;
+
+  nsize = n;
+
+  nsendmax = 0;
+  for (int i = 0; i < nsend+self; i++) {
+    sendsize[i] = nsize * sendcount[i];
+    if (i < nsend) nsendmax = MAX(nsendmax,sendsize[i]);
+  }
+
+  for (int i = 0; i < nrecv; i++) recvsize[i] = nsize * recvcount[i];
+  nbytesrecv = nsize * ndatumrecv;
+
+  return nbytesrecv;
+}
+
+/* ----------------------------------------------------------------------
+  slength,rlength = size of each datum to send and recv
+  soffset = offset into eventual buffer of send data for each datum
+  soffset can be NULL, in which case will build sendoffset from slength
+  return total size in bytes of received data on this proc
+------------------------------------------------------------------------- */
+
+int Irregular::size(int *slength, int *soffset, int *rlength)
+{
+  if (patternflag == UNSET) error->all("Cannot size without pattern");
+  sizestyle = VARYING;
+
+  // store local copy of pointers to send lengths/offsets
+  // if soffset not provided, create local copy from slength
+
+  sendsizedatum = slength;
+
+  if (soffset == NULL) {
+    sendoffsetflag = 1;
+    sendoffset = (int *) memory->smalloc(ndatumsend*sizeof(int),"sendoffset");
+
+    if (ndatumsend) sendoffset[0] = 0;
+    for (int i = 1; i < ndatumsend; i++)
+      sendoffset[i] = sendoffset[i-1] + sendsizedatum[i-1];
+
+  } else {
+    if (sendoffsetflag) memory->sfree(sendoffset);
+    sendoffsetflag = 0;
+    sendoffset = soffset;
+  }
+
+  nsendmax = 0;
+  int m = 0;
+  for (int i = 0; i < nsend+self; i++) {
+    sendsize[i] = 0;
+    for (int j = 0; j < sendcount[i]; j++)
+      sendsize[i] += sendsizedatum[sendindices[m++]];
+    if (i < nsend) nsendmax = MAX(nsendmax,sendsize[i]);
+  }
+
+  nbytesrecv = 0;
+  m = 0;
+  for (int i = 0; i < nrecv; i++) {
+    recvsize[i] = 0;
+    for (int j = 0; j < recvcount[i]; j++) recvsize[i] += rlength[m++];
+    nbytesrecv += recvsize[i];
+  }
+  if (self) nbytesrecv += sendsize[nsend];
+
+  return nbytesrecv;
+}
+
+/* ----------------------------------------------------------------------
+  wrapper on 2 versions of exchange
+------------------------------------------------------------------------- */
+
+void Irregular::exchange(char *sendbuf, char *recvbuf)
+{
+  if (sizestyle == SAME) exchange_same(sendbuf,recvbuf);
+  else if (sizestyle == VARYING) exchange_varying(sendbuf,recvbuf);
+  else error->all("Irregular size was not set");
+}
+
+/* ----------------------------------------------------------------------
+  sendbuf = data to send
+  recvbuf = buffer to recv all data into
+  requires nsize,nsendmax,recvsize,sendsize be setup by size(int)
+------------------------------------------------------------------------- */
+
+void Irregular::exchange_same(char *sendbuf, char *recvbuf)
+{
+  // post all receives
+
+  int recvoffset = 0;
+  for (int irecv = 0; irecv < nrecv; irecv++) {
+    MPI_Irecv(&recvbuf[recvoffset],recvsize[irecv],MPI_BYTE,
+    	      recvproc[irecv],0,comm,&request[irecv]);
+    recvoffset += recvsize[irecv];
+  }
+
+  // malloc buf for largest send
+
+  char *buf = (char *) memory->smalloc(nsendmax,"buf");
+
+  // barrier to insure receives are posted
+
+  MPI_Barrier(comm);
+
+  // send each message, packing buf with needed datums
+
+  int m = 0;
+  for (int isend = 0; isend < nsend; isend++) {
+    int bufoffset = 0;
+    for (int i = 0; i < sendcount[isend]; i++) {
+      memcpy(&buf[bufoffset],&sendbuf[nsize*sendindices[m++]],nsize);
+      bufoffset += nsize;
+    }
+    MPI_Send(buf,sendsize[isend],MPI_BYTE,sendproc[isend],0,comm);
+  }       
+
+  // copy self data directly from sendbuf to recvbuf
+
+  if (self)
+    for (int i = 0; i < sendcount[nsend]; i++) {
+      memcpy(&recvbuf[recvoffset],&sendbuf[nsize*sendindices[m++]],nsize);
+      recvoffset += nsize;
+    }
+
+  // free send buffer
+
+  memory->sfree(buf);
+
+  // wait on all incoming messages
+
+  if (nrecv) MPI_Waitall(nrecv,request,status);
+}
+
+/* ----------------------------------------------------------------------
+  sendbuf = data to send
+  recvbuf = buffer to recv all data into
+  requires nsendmax,recvsize,sendsize,sendoffset,sendsizedatum
+    be setup by size(int *, int *)
+------------------------------------------------------------------------- */
+
+void Irregular::exchange_varying(char *sendbuf, char *recvbuf)
+{
+  // post all receives
+
+  int recvoffset = 0;
+  for (int irecv = 0; irecv < nrecv; irecv++) {
+    MPI_Irecv(&recvbuf[recvoffset],recvsize[irecv],MPI_BYTE,
+    	      recvproc[irecv],0,comm,&request[irecv]);
+    recvoffset += recvsize[irecv];
+  }
+
+  // malloc buf for largest send
+
+  char *buf = (char *) memory->smalloc(nsendmax,"buf");
+
+  // barrier to insure receives are posted
+
+  MPI_Barrier(comm);
+
+  // send each message, packing buf with needed datums
+
+  int index;
+  int m = 0;
+  for (int isend = 0; isend < nsend; isend++) {
+    int bufoffset = 0;
+    for (int i = 0; i < sendcount[isend]; i++) {
+      index = sendindices[m++];
+      memcpy(&buf[bufoffset],&sendbuf[sendoffset[index]],sendsizedatum[index]);
+      bufoffset += sendsizedatum[index];
+    }
+    MPI_Send(buf,sendsize[isend],MPI_BYTE,sendproc[isend],0,comm);
+  }
+
+  // copy self data directly from sendbuf to recvbuf
+
+  if (self)
+    for (int i = 0; i < sendcount[nsend]; i++) {
+      index = sendindices[m++];
+      memcpy(&recvbuf[recvoffset],&sendbuf[sendoffset[index]],
+	     sendsizedatum[index]);
+      recvoffset += sendsizedatum[index];
+    }
+
+  // free send buffer
+
+  memory->sfree(buf);
+
+  // wait on all incoming messages
+
+  if (nrecv) MPI_Waitall(nrecv,request,status);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Irregular::init()
+{
+  sendoffsetflag = 0;
+  sendproc = sendcount = sendsize = sendindices = NULL;
+  sendoffset = NULL;
+  recvproc = recvcount = recvsize = NULL;
+  request = NULL;
+  status = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Irregular::deallocate()
+{
+  delete [] sendproc;
+  delete [] sendcount;
+  delete [] sendsize;
+  memory->sfree(sendindices);
+  if (sendoffsetflag) memory->sfree(sendoffset);
+
+  delete [] recvproc;
+  delete [] recvcount;
+  delete [] recvsize;
+
+  delete [] request;
+  delete [] status;
+}
diff --git a/examples/COUPLE/library/irregular.d b/examples/COUPLE/library/irregular.d
new file mode 100644
index 0000000000..d178f15906
--- /dev/null
+++ b/examples/COUPLE/library/irregular.d
@@ -0,0 +1,19 @@
+irregular.o: irregular.cpp /usr/include/stdio.h /usr/include/features.h \
+  /usr/include/sys/cdefs.h /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h /usr/include/stdlib.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/string.h irregular.h \
+  /usr/local/include/mpi.h /usr/local/include/mpio.h \
+  /usr/local/include/mpi.h /usr/local/include/mpicxx.h memory.h error.h
diff --git a/examples/COUPLE/library/irregular.h b/examples/COUPLE/library/irregular.h
new file mode 100644
index 0000000000..ea649533ae
--- /dev/null
+++ b/examples/COUPLE/library/irregular.h
@@ -0,0 +1,58 @@
+#ifndef IRREGULAR_H
+#define IRREGULAR_H
+
+#include "mpi.h"
+
+class Irregular {
+ public:
+  Irregular(MPI_Comm);
+  ~Irregular();
+
+  void pattern(int, int *);
+  int size(int);
+  int size(int *, int *, int *);
+  void exchange(char *, char *);
+
+ private:
+  int me,nprocs;
+
+  int patternflag;           // UNSET,SET
+  int sizestyle;             // NONE,SAME,VARYING
+
+  int self;                  // 0 = no data to copy to self, 1 = yes
+
+  int ndatumsend;            // # of datums to send w/ self
+  int ndatumrecv;            // # of datums to recv w/ self
+  int nbytesrecv;            // total bytes in received data w/ self
+  int nsend;                 // # of messages to send w/out self
+  int nrecv;                 // # of messages to recv w/out self
+  int nsendmax;              // # of bytes in largest send message, w/out self
+
+  int *sendproc;             // list of procs to send to w/out self
+  int *sendcount;            // # of datums to send to each proc w/ self
+  int *sendsize;             // # of bytes to send to each proc w/ self
+  int *sendindices;          // indices of datums to send to each proc w/ self
+
+  int nsize;                 // size of every datum in bytes (SAME)
+  int *sendsizedatum;        // bytes in each datum to send w/ self (VARYING)
+  int *sendoffset;           // byte offset to where each datum starts w/ self
+  int sendoffsetflag;        // 1 if allocated sendoffset, 0 if passed in
+
+  int *recvproc;             // list of procs to recv from w/out self
+  int *recvcount;            // # of datums to recv from each proc w/out self
+  int *recvsize;             // # of bytes to recv from each proc w/out self
+
+  MPI_Request *request;      // MPI requests for posted recvs
+  MPI_Status *status;        // MPI statuses for Waitall
+  MPI_Comm comm;             // MPI communicator for all communication
+
+  class Memory *memory;
+  class Error *error;
+
+  void exchange_same(char *, char *);
+  void exchange_varying(char *, char *);
+  void init();
+  void deallocate();
+};
+
+#endif
diff --git a/examples/COUPLE/library/lammps_data_write.cpp b/examples/COUPLE/library/lammps_data_write.cpp
new file mode 100644
index 0000000000..7490537ee5
--- /dev/null
+++ b/examples/COUPLE/library/lammps_data_write.cpp
@@ -0,0 +1,249 @@
+#include "stdlib.h"
+#include "string.h"
+#include "lammps_data_write.h"
+#include "memory.h"
+#include "error.h"
+
+#define DELTA 4;
+
+enum{INT,DOUBLE,DOUBLE2};
+
+/* ---------------------------------------------------------------------- */
+
+LAMMPSDataWrite::LAMMPSDataWrite(MPI_Comm caller_comm) : Send2One(caller_comm)
+{
+  outfile = NULL;
+
+  nheader = maxheader = 0;
+  format = NULL;
+  headtype = NULL;
+  ihead = NULL;
+  dhead = NULL;
+  ddhead = NULL;
+
+  nper = maxper = 0;
+  atomtype = NULL;
+  ivec = NULL;
+  dvec = NULL;
+  stride = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+LAMMPSDataWrite::~LAMMPSDataWrite()
+{
+  delete [] outfile;
+
+  for (int i = 0; i < nheader; i++) delete [] format[i];
+  memory->sfree(format);
+  memory->sfree(headtype);
+  memory->sfree(ihead);
+  memory->sfree(dhead);
+  memory->destroy_2d_double_array(ddhead);
+
+  memory->sfree(atomtype);
+  memory->sfree(ivec);
+  memory->sfree(dvec);
+  memory->sfree(stride);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::pre()
+{
+  if (me == 0) {
+    fp = fopen(outfile,"w");
+    if (fp == NULL)
+      error->one("Could not open data_write output file");
+  }
+
+  if (me == 0) {
+    fprintf(fp,"%s","LAMMPS data file\n\n");
+    for (int i = 0; i < nheader; i++)
+      if (headtype[i] == INT) fprintf(fp,format[i],ihead[i]);
+      else if (headtype[i] == DOUBLE) fprintf(fp,format[i],dhead[i]);
+      else if (headtype[i] == DOUBLE2) fprintf(fp,format[i],
+					       ddhead[i][0],ddhead[i][1]);
+    fprintf(fp,"\nAtoms\n\n");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int LAMMPSDataWrite::size()
+{
+  return nper*nlocal*sizeof(double);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::pack(char *cbuf)
+{
+  int i,j;
+
+  double *dbuf = (double *) cbuf;
+
+  int m = 0;
+  for (i = 0; i < nlocal; i++)
+    for (j = 0; j < nper; j++) {
+      if (i == 0) {
+	if (atomtype[j] == 0) 
+	  printf("AT %d %d %p %d\n",
+		 atomtype[j],stride[j],ivec[j],ivec[j][0]);
+	else
+	  printf("AT %d %d %p %g\n",
+		 atomtype[j],stride[j],dvec[j],dvec[j][0]);
+      }
+      if (atomtype[j] == INT) dbuf[m++] = ivec[j][i*stride[j]];
+      else if (atomtype[j] == DOUBLE) dbuf[m++] = dvec[j][i*stride[j]];
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::process(int nbuf, char *cbuf)
+{
+  int i,j;
+
+  double *dbuf = (double *) cbuf;
+  int n = nbuf/nper/sizeof(double);
+
+  int m = 0;
+  for (i = 0; i < n; i++) {
+    for (j = 0; j < nper; j++) {
+      double dvalue = dbuf[m++];
+      if (atomtype[j] == INT) fprintf(fp,"%d ",static_cast<int> (dvalue));
+      else if (atomtype[j] == DOUBLE) fprintf(fp,"%g ",dvalue);
+    }
+    fprintf(fp,"\n");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::post()
+{
+  if (me == 0) fclose(fp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::file(char *fname)
+{
+  int n = strlen(fname) + 1;
+  outfile = new char[n];
+  strcpy(outfile,fname);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::header(char *str, int ivalue)
+{
+  if (nheader == maxheader) grow_header();
+  int n = strlen(str) + 2;
+  format[nheader] = new char[n];
+  strcpy(format[nheader],str);
+  format[nheader][n-2] = '\n';
+  format[nheader][n-1] = '\0';
+  headtype[nheader] = INT;
+  ihead[nheader] = ivalue;
+  nheader++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::header(char *str, double dvalue)
+{
+  if (nheader == maxheader) grow_header();
+  int n = strlen(str) + 2;
+  format[nheader] = new char[n];
+  strcpy(format[nheader],str);
+  format[nheader][n-2] = '\n';
+  format[nheader][n-1] = '\0';
+  headtype[nheader] = DOUBLE;
+  dhead[nheader] = dvalue;
+  nheader++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::header(char *str, double dvalue1, double dvalue2)
+{
+  if (nheader == maxheader) grow_header();
+  int n = strlen(str) + 2;
+  format[nheader] = new char[n];
+  strcpy(format[nheader],str);
+  format[nheader][n-2] = '\n';
+  format[nheader][n-1] = '\0';
+  headtype[nheader] = DOUBLE2;
+  ddhead[nheader][0] = dvalue1;
+  ddhead[nheader][1] = dvalue2;
+  nheader++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::atoms(int n)
+{
+  nlocal = n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::atoms(int *vec)
+{
+  if (nper == maxper) grow_peratom();
+  atomtype[nper] = INT;
+  ivec[nper] = vec;
+  stride[nper] = 1;
+  nper++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::atoms(double *vec)
+{
+  if (nper == maxper) grow_peratom();
+  atomtype[nper] = DOUBLE;
+  dvec[nper] = vec;
+  stride[nper] = 1;
+  nper++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::atoms(int n, double **vec)
+{
+  if (nper+n >= maxper) grow_peratom();
+  for (int i = 0; i < n; i++) {
+    atomtype[nper] = DOUBLE;
+    dvec[nper] = &vec[0][i];
+    stride[nper] = n;
+    nper++;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::grow_header()
+{
+  int n = maxheader + DELTA;
+  format = (char **) memory->srealloc(format,n*sizeof(char *),"ldw:format");
+  headtype = (int *) memory->srealloc(headtype,n*sizeof(int),"ldw:headtype");
+  ihead = (int *) memory->srealloc(ihead,n*sizeof(int),"ldw:ihead");
+  dhead = (double *) memory->srealloc(dhead,n*sizeof(double),"ldw:dhead");
+  ddhead = memory->grow_2d_double_array(ddhead,n,2,"ldw:ddhead");
+  maxheader = n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void LAMMPSDataWrite::grow_peratom()
+{
+  int n = maxper + DELTA;
+  atomtype = (int *) memory->srealloc(atomtype,n*sizeof(int *),"ldw:atomtype");
+  ivec = (int **) memory->srealloc(ivec,n*sizeof(int *),"ldw:ihead");
+  dvec = (double **) memory->srealloc(dvec,n*sizeof(double *),"ldw:dhead");
+  stride = (int *) memory->srealloc(stride,n*sizeof(int *),"ldw:stride");
+  maxper = n;
+}
diff --git a/examples/COUPLE/library/lammps_data_write.d b/examples/COUPLE/library/lammps_data_write.d
new file mode 100644
index 0000000000..ad4dcf6b95
--- /dev/null
+++ b/examples/COUPLE/library/lammps_data_write.d
@@ -0,0 +1,20 @@
+lammps_data_write.o: lammps_data_write.cpp /usr/include/stdlib.h \
+  /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/bits/types.h \
+  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
+  /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/string.h lammps_data_write.h \
+  send2one.h /usr/local/include/mpi.h /usr/local/include/mpio.h \
+  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
+  /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \
+  /usr/include/wchar.h /usr/include/bits/wchar.h /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h memory.h error.h
diff --git a/examples/COUPLE/library/lammps_data_write.h b/examples/COUPLE/library/lammps_data_write.h
new file mode 100644
index 0000000000..5eda0f4044
--- /dev/null
+++ b/examples/COUPLE/library/lammps_data_write.h
@@ -0,0 +1,48 @@
+#ifndef LAMMPS_DATA_WRITE_H
+#define LAMMPS_DATA_WRITE_H
+
+#include "send2one.h"
+#include "stdio.h"
+
+class LAMMPSDataWrite : public Send2One {
+ public:
+  LAMMPSDataWrite(MPI_Comm);
+  ~LAMMPSDataWrite();
+
+  void pre();
+  int size();
+  void pack(char *);
+  void process(int, char *);
+  void post();
+
+  void file(char *);
+  void header(char *, int);
+  void header(char *, double);
+  void header(char *, double, double);
+  void atoms(int);
+  void atoms(int *);
+  void atoms(double *);
+  void atoms(int, double **);
+
+ private:
+  char *outfile;
+  int nlocal;
+  FILE *fp;
+
+  int nheader,maxheader;
+  char **format;
+  int *headtype,*ihead;
+  double *dhead;
+  double **ddhead;
+
+  int nper,maxper;
+  int *atomtype;
+  int **ivec;
+  double **dvec;
+  int *stride;
+
+  void grow_header();
+  void grow_peratom();
+};
+
+#endif
diff --git a/examples/COUPLE/library/many2many.cpp b/examples/COUPLE/library/many2many.cpp
new file mode 100644
index 0000000000..69ed866013
--- /dev/null
+++ b/examples/COUPLE/library/many2many.cpp
@@ -0,0 +1,316 @@
+#include "mpi.h"
+#include "many2many.h"
+#include "irregular.h"
+#include "memory.h"
+#include "error.h"
+
+#include <map>
+
+#define MAX(A,B) ((A) > (B)) ? (A) : (B)
+
+/* ---------------------------------------------------------------------- */
+
+Many2Many::Many2Many(MPI_Comm caller)
+{
+  comm = caller;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+
+  memory = new Memory(comm);
+  error = new Error(comm);
+
+  src_own = dest_own = NULL;
+  src_off = dest_off = NULL;
+  src_iwork = dest_iwork = NULL;
+  src_dwork = dest_dwork = NULL;
+  irregular = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+Many2Many::~Many2Many()
+{
+  delete memory;
+  delete error;
+  deallocate();
+}
+
+/* ----------------------------------------------------------------------
+   create a many2many pattern, deallocating any previous pattern
+   each proc will contribute nsrc items with IDs listed in id_src
+   each proc will receive ndest items with IDs listed in id_dest
+   only sets up communication via rendezvous algorithm and Irregular class
+     if id_src does not match id_dest on all procs
+------------------------------------------------------------------------- */
+
+void Many2Many::setup(int nsrc, int *id_src, int ndest, int *id_dest)
+{
+  int i,j,isrc,idest,nsend,nrecv;
+  int *proclist,*work;
+  std::map<int,int> hash;
+  std::map<int,int>::iterator loc;
+
+  // free any previous many2many info
+
+  deallocate();
+
+  // allocate on-proc and off-proc index lists
+
+  src_own = 
+    (int *) memory->smalloc(nsrc*sizeof(int),"many2many:src_own");
+  dest_own = 
+    (int *) memory->smalloc(ndest*sizeof(int),"many2many:dest_own");
+  src_off = 
+    (int *) memory->smalloc(nsrc*sizeof(int),"many2many:src_off");
+  dest_off = 
+    (int *) memory->smalloc(ndest*sizeof(int),"many2many:dest_off");
+
+  // store destination IDs in hash
+
+  for (int i = 0; i < ndest; i++)
+    hash.insert(std::pair<int,int> (id_dest[i],i));
+
+  // src_own, dest_own = list of IDs in both src and dest
+  // nsrc_off = list of IDs in src owned by other procs
+
+  nown = nsrc_off = 0;
+  nsrc_off = 0;
+  for (i = 0; i < nsrc; i++) {
+    loc = hash.find(id_src[i]);
+    if (loc != hash.end()) {
+      src_own[nown] = i;
+      dest_own[nown] = loc->second;
+      nown++;
+    } else src_off[nsrc_off++] = i;
+  }
+
+  // all done if all procs have one-to-one mapping of src and dest IDs
+  // else figure out irregular comm needed
+
+  int flag = 0;
+  if (nown == nsrc && nown == ndest) flag = 1;
+  int flagall;
+  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MIN,comm);
+  if (flagall) return;
+
+  // ndest_off = list of IDs in dest owned by other procs
+
+  work = (int *) memory->smalloc(ndest*sizeof(int),"many2many:work");
+
+  for (i = 0; i < ndest; i++) work[i] = 0;
+  for (i = 0; i < nown; i++) work[dest_own[i]] = 1;
+
+  ndest_off = 0;
+  for (i = 0; i < ndest; i++)
+    if (work[i] == 0) dest_off[ndest_off++] = i;
+
+  memory->sfree(work);
+
+  // realloc off-proc arrays to smaller size
+
+  src_off = (int *) 
+    memory->srealloc(src_off,nsrc_off*sizeof(int),"many2many:src_off");
+  dest_off = (int *) 
+    memory->srealloc(dest_off,ndest_off*sizeof(int),"many2many:dest_off");
+
+  // send off-proc src and dest Datums to 3rd-party proc via irregular comm
+  // proc = ID % nprocs
+
+  nsend = nsrc_off + ndest_off;
+  proclist = new int[nsend];
+  Datum1 *send1 = new Datum1[nsend];
+
+  for (i = 0; i < nsrc_off; i++) {
+    proclist[i] = id_src[src_off[i]] % nprocs;
+    send1[i].id = id_src[src_off[i]];
+    send1[i].proc = me;
+    send1[i].index = src_off[i];
+  }
+  for (i = 0, j = nsrc_off; i < ndest_off; i++, j++) {
+    proclist[j] = id_dest[dest_off[i]] % nprocs;
+    send1[j].id = -id_dest[dest_off[i]];
+    send1[j].proc = me;
+    send1[j].index = dest_off[i];
+  }
+
+  irregular = new Irregular(comm);
+  irregular->pattern(nsend,proclist);
+  nrecv = irregular->size(sizeof(Datum1)) / sizeof(Datum1);
+  Datum1 *recv1 = new Datum1[nrecv];
+  irregular->exchange((char *) send1, (char *) recv1);
+  delete irregular;
+  delete [] proclist;
+
+  // as 3rd-party proc, now have matching pairs of off-proc IDs
+  // store src IDs (which are positive) in hash
+  // loop over dest IDs (which are negative) to find matches
+  // send match info back to src procs via a 2nd irregular comm
+
+  nsend = nrecv/2;
+  proclist = new int[nsend];
+  Datum2 *send2 = new Datum2[nsend];
+  nsend = 0;
+
+  hash.clear();
+  for (isrc = 0; isrc < nrecv; isrc++)
+    if (recv1[isrc].id > 0)
+      hash.insert(std::pair<int,int> (recv1[isrc].id,isrc));
+
+  for (idest = 0; idest < nrecv; idest++)
+    if (recv1[idest].id < 0) {
+      loc = hash.find(-recv1[idest].id);
+      if (loc != hash.end()) {
+	isrc = loc->second;
+	proclist[nsend] = recv1[isrc].proc;
+	send2[nsend].slocal = recv1[isrc].index;
+	send2[nsend].dlocal = recv1[idest].index;
+	send2[nsend].dproc = recv1[idest].proc;
+	nsend++;
+      } else error->one("Did not receive matching src/dest ID");
+    }
+
+  irregular = new Irregular(comm);
+  irregular->pattern(nsend,proclist);
+  nrecv = irregular->size(sizeof(Datum2)) / sizeof(Datum2);
+  Datum2 *recv2 = new Datum2[nrecv];
+  irregular->exchange((char *) send2, (char *) recv2);
+  delete irregular;
+  delete [] proclist;
+
+  // use list of received src->dest Datums to build final irregular commm
+  // irregular comm will communicate off-proc info from src to dest directly
+  // work = local indices of dest IDs to send initially
+
+  nsend = nrecv;
+  proclist = new int[nsend];
+  work = new int[nsend];
+
+  for (i = 0; i < nrecv; i++) {
+    src_off[i] = recv2[i].slocal;
+    work[i] = recv2[i].dlocal;
+    proclist[i] = recv2[i].dproc;
+  }
+
+  irregular = new Irregular(comm);
+  irregular->pattern(nsend,proclist);
+
+  // send receiver's local indices
+  // receiver stores them as indirection list in dest_off
+
+  nrecv = irregular->size(sizeof(int)) / sizeof(int);
+  irregular->exchange((char *) work, (char *) dest_off);
+
+  delete [] proclist;
+  delete [] work;
+
+  // create work arrays for data exchange of int/double data
+
+  src_iwork = 
+    (int *) memory->smalloc(nsrc_off*sizeof(int),"many2many:src_iwork");
+  dest_iwork = 
+    (int *) memory->smalloc(ndest_off*sizeof(int),"many2many:dest_iwork");
+  src_dwork = 
+    (double *) memory->smalloc(nsrc_off*sizeof(double),"many2many:src_dwork");
+  dest_dwork = 
+    (double *) memory->smalloc(ndest_off*sizeof(double),
+			       "many2many:dest_dwork");
+
+  // clean up
+
+  delete [] send1;
+  delete [] recv1;
+  delete [] send2;
+  delete [] recv2;
+
+  // debug checks for full coverage of srd/dest - can delete eventually
+
+  work = new int[MAX(nsrc,ndest)];
+
+  for (i = 0; i < nsrc; i++) work[i] = 0;
+  for (i = 0; i < nown; i++) work[src_own[i]]++;
+  for (i = 0; i < nsrc_off; i++) work[src_off[i]]++;
+  for (i = 0; i < nsrc; i++)
+    if (work[i] != 1) {
+      char str[128];
+      sprintf(str,"BAD SRC %d: %d %d\n",me,i,work[i]);
+      error->one(str);
+    }
+
+  for (i = 0; i < ndest; i++) work[i] = 0;
+  for (i = 0; i < nown; i++) work[dest_own[i]]++;
+  for (i = 0; i < ndest_off; i++) work[dest_off[i]]++;
+  for (i = 0; i < ndest; i++)
+    if (work[i] != 1) {
+      char str[128];
+      sprintf(str,"BAD DEST %d: %d %d\n",me,i,work[i]);
+      error->one(str);
+    }
+
+  delete [] work;
+}
+
+/* ----------------------------------------------------------------------
+   transfer one src entity to dest entity, matched by IDs in create()
+   operates on an int vector
+------------------------------------------------------------------------- */
+
+void Many2Many::exchange(int *src, int *dest)
+{
+  int i;
+
+  // copy on-proc info
+
+  for (i = 0; i < nown; i++)
+    dest[dest_own[i]] = src[src_own[i]];
+
+  // communicate off-proc info
+  // user src_off and dest_off to pack/unpack data
+
+  if (irregular) {
+    int nrecv = irregular->size(sizeof(int)) / sizeof(int);
+    for (i = 0; i < nsrc_off; i++) src_iwork[i] = src[src_off[i]];
+    irregular->exchange((char *) src_iwork, (char *) dest_iwork);
+    for (i = 0; i < ndest_off; i++) dest[dest_off[i]] = dest_iwork[i];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   transfer one src entity to dest entity, matched by IDs in create()
+   operates on a double vector
+------------------------------------------------------------------------- */
+
+void Many2Many::exchange(double *src, double *dest)
+{
+  int i;
+
+  // copy on-proc info
+
+  for (int i = 0; i < nown; i++)
+    dest[dest_own[i]] = src[src_own[i]];
+
+  // communicate off-proc info
+  // user src_off and dest_off to pack/unpack data
+
+  if (irregular) {
+    int nrecv = irregular->size(sizeof(double)) / sizeof(double);
+    for (i = 0; i < nsrc_off; i++) src_dwork[i] = src[src_off[i]];
+    irregular->exchange((char *) src_dwork, (char *) dest_dwork);
+    for (i = 0; i < ndest_off; i++) dest[dest_off[i]] = dest_dwork[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Many2Many::deallocate()
+{
+  memory->sfree(src_own);
+  memory->sfree(dest_own);
+  memory->sfree(src_off);
+  memory->sfree(dest_off);
+  memory->sfree(src_iwork);
+  memory->sfree(dest_iwork);
+  memory->sfree(src_dwork);
+  memory->sfree(dest_dwork);
+
+  delete irregular;
+}
diff --git a/examples/COUPLE/library/many2many.d b/examples/COUPLE/library/many2many.d
new file mode 100644
index 0000000000..09604809a6
--- /dev/null
+++ b/examples/COUPLE/library/many2many.d
@@ -0,0 +1,78 @@
+many2many.o: many2many.cpp /usr/local/include/mpi.h \
+  /usr/local/include/mpio.h /usr/local/include/mpi.h \
+  /usr/local/include/mpicxx.h many2many.h irregular.h memory.h error.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/map \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_tree.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_algobase.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++config.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/os_defines.h \
+  /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstring \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstddef \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/string.h /usr/include/xlocale.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/climits \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/limits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/syslimits.h \
+  /usr/include/limits.h /usr/include/bits/posix1_lim.h \
+  /usr/include/bits/local_lim.h /usr/include/linux/limits.h \
+  /usr/include/bits/posix2_lim.h /usr/include/bits/xopen_lim.h \
+  /usr/include/bits/stdio_lim.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdlib \
+  /usr/include/stdlib.h /usr/include/bits/waitflags.h \
+  /usr/include/bits/waitstatus.h /usr/include/endian.h \
+  /usr/include/bits/endian.h /usr/include/sys/types.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/time.h \
+  /usr/include/sys/select.h /usr/include/bits/select.h \
+  /usr/include/bits/sigset.h /usr/include/bits/time.h \
+  /usr/include/sys/sysmacros.h /usr/include/bits/pthreadtypes.h \
+  /usr/include/bits/sched.h /usr/include/alloca.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/new \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/iosfwd \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++locale.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdio \
+  /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \
+  /usr/include/wchar.h /usr/include/bits/wchar.h /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/sys_errlist.h /usr/include/bits/stdio.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/clocale \
+  /usr/include/locale.h /usr/include/bits/locale.h \
+  /usr/include/langinfo.h /usr/include/nl_types.h /usr/include/iconv.h \
+  /usr/include/libintl.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++io.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr-default.h \
+  /usr/include/pthread.h /usr/include/sched.h /usr/include/signal.h \
+  /usr/include/bits/initspin.h /usr/include/bits/sigthread.h \
+  /usr/include/unistd.h /usr/include/bits/posix_opt.h \
+  /usr/include/bits/environments.h /usr/include/bits/confname.h \
+  /usr/include/getopt.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cctype \
+  /usr/include/ctype.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stringfwd.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/postypes.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cwchar \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ctime \
+  /usr/include/stdint.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/functexcept.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception_defines.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_pair.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/type_traits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_types.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_funcs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/concept_check.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/debug/debug.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cassert \
+  /usr/include/assert.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ext/new_allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_construct.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_function.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/cpp_type_traits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_map.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_multimap.h
diff --git a/examples/COUPLE/library/many2many.h b/examples/COUPLE/library/many2many.h
new file mode 100644
index 0000000000..a0c4a2b4db
--- /dev/null
+++ b/examples/COUPLE/library/many2many.h
@@ -0,0 +1,47 @@
+#ifndef MANY2MANY_H
+#define MANY2MANY_H
+
+#include "mpi.h"
+
+class Many2Many {
+ public:
+  Many2Many(MPI_Comm);
+  ~Many2Many();
+
+  void setup(int, int *, int, int *);
+  void exchange(int *, int *);
+  void exchange(double *, double *);
+
+ protected:
+  int me,nprocs;
+  MPI_Comm comm;
+  class Memory *memory;
+  class Error *error;
+
+  int nown;                       // # of IDs common to src and dest
+  int nsrc_off,ndest_off;         // # of off-processor IDs
+
+  int *src_own,*dest_own;         // indices of the owned IDs
+  int *src_off,*dest_off;         // indices of the off-proc IDs
+
+  int *src_iwork,*dest_iwork;     // work arrays for comm of ints
+  double *src_dwork,*dest_dwork;  // work arrays for comm of doubles
+
+  class Irregular *irregular;     // irregular comm from src->dest
+
+  struct Datum1 {
+    int id;            // src or dest global ID
+    int proc;          // owning proc
+    int index;         // local index on owning proc
+  };
+
+  struct Datum2 {
+    int slocal;        // local index of src ID on sending proc
+    int dlocal;        // local index of dest ID on receiving proc
+    int dproc;         // receiving proc
+  };
+
+  void deallocate();
+};
+
+#endif
diff --git a/examples/COUPLE/library/many2one.cpp b/examples/COUPLE/library/many2one.cpp
new file mode 100644
index 0000000000..5b5467aa61
--- /dev/null
+++ b/examples/COUPLE/library/many2one.cpp
@@ -0,0 +1,103 @@
+#include "mpi.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "many2one.h"
+#include "memory.h"
+
+/* ---------------------------------------------------------------------- */
+
+Many2One::Many2One(MPI_Comm caller_comm)
+{
+  comm = caller_comm;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+
+  memory = new Memory(comm);
+
+  if (me == 0) {
+    counts = new int[nprocs];
+    multicounts = new int[nprocs];
+    displs = new int[nprocs];
+    multidispls = new int[nprocs];
+  } else counts = multicounts = displs = multidispls = NULL;
+
+  idall = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+Many2One::~Many2One()
+{
+  delete memory;
+
+  delete [] counts;
+  delete [] multicounts;
+  delete [] displs;
+  delete [] multidispls;
+
+  memory->sfree(idall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Many2One::setup(int nsrc_in, int *id, int ndest)
+{
+  nsrc = nsrc_in;
+  MPI_Allreduce(&nsrc,&nall,1,MPI_INT,MPI_SUM,comm);
+  MPI_Gather(&nsrc,1,MPI_INT,counts,1,MPI_INT,0,comm);
+
+  if (me == 0) {
+    displs[0] = 0;
+    for (int i = 1; i < nprocs; i++)
+      displs[i] = displs[i-1] + counts[i-1];
+  }
+
+  // gather IDs into idall
+
+  idall = NULL;
+  if (me == 0)
+    idall = (int *) memory->smalloc(nall*sizeof(int),"many2one:idall");
+  MPI_Gatherv(id,nsrc,MPI_INT,idall,counts,displs,MPI_INT,0,comm);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Many2One::gather(double *src, int n, double *dest)
+{
+  int i,j,ii,jj,m;
+
+  if (me == 0)
+    for (int i = 0; i < nprocs; i++) {
+      multicounts[i] = n*counts[i];
+      multidispls[i] = n*displs[i];
+    }
+
+  // allgather src into desttmp
+
+  double *desttmp = NULL;
+  if (me == 0)
+    desttmp = (double *) memory->smalloc(n*nall*sizeof(double),
+					 "many2one:idsttmp");
+  MPI_Gatherv(src,n*nsrc,MPI_DOUBLE,desttmp,multicounts,multidispls,
+	      MPI_DOUBLE,0,comm);
+
+  // use idall to move datums from desttmp to dest
+
+  if (me == 0) {
+    if (n == 1)
+      for (i = 0; i < nall; i++) {
+	j = idall[i] - 1;
+	dest[j] = desttmp[i];
+      }
+    else
+      for (i = 0; i < nall; i++) {
+	j = idall[i] - 1;
+	ii = n*i;
+	jj = n*j;
+	for (m = 0; m < n; m++)
+	  dest[jj++] = desttmp[ii++];
+      }
+  }
+
+  memory->sfree(desttmp);
+}
diff --git a/examples/COUPLE/library/many2one.d b/examples/COUPLE/library/many2one.d
new file mode 100644
index 0000000000..c922e63a13
--- /dev/null
+++ b/examples/COUPLE/library/many2one.d
@@ -0,0 +1,20 @@
+many2one.o: many2one.cpp /usr/local/include/mpi.h \
+  /usr/local/include/mpio.h /usr/local/include/mpi.h \
+  /usr/local/include/mpicxx.h /usr/include/stdio.h \
+  /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h /usr/include/stdlib.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h many2one.h memory.h
diff --git a/examples/COUPLE/library/many2one.h b/examples/COUPLE/library/many2one.h
new file mode 100644
index 0000000000..7e487ec473
--- /dev/null
+++ b/examples/COUPLE/library/many2one.h
@@ -0,0 +1,25 @@
+#ifndef MANY2ONE_H
+#define MANY2ONE_H
+
+#include "mpi.h"
+
+class Many2One {
+ public:
+  Many2One(MPI_Comm);
+  ~Many2One();
+
+  void setup(int, int *, int);
+  void gather(double *, int, double *);
+
+ protected:
+  int me,nprocs;
+  MPI_Comm comm;
+  class Memory *memory;
+
+  int nsrc,nall;
+  int *counts,*multicounts;
+  int *displs,*multidispls;
+  int *idall;
+};
+
+#endif
diff --git a/examples/COUPLE/library/memory.cpp b/examples/COUPLE/library/memory.cpp
new file mode 100644
index 0000000000..7377fac744
--- /dev/null
+++ b/examples/COUPLE/library/memory.cpp
@@ -0,0 +1,120 @@
+#include "mpi.h"
+#include "stdlib.h"
+#include "stdio.h"
+#include "memory.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+Memory::Memory(MPI_Comm comm)
+{
+  error = new Error(comm);
+}
+
+/* ---------------------------------------------------------------------- */
+
+Memory::~Memory()
+{
+  delete error;
+}
+
+/* ----------------------------------------------------------------------
+   safe malloc 
+------------------------------------------------------------------------- */
+
+void *Memory::smalloc(int n, const char *name)
+{
+  if (n == 0) return NULL;
+  void *ptr = malloc(n);
+  if (ptr == NULL) {
+    char str[128];
+    sprintf(str,"Failed to allocate %d bytes for array %s",n,name);
+    error->one(str);
+  }
+  return ptr;
+}
+
+/* ----------------------------------------------------------------------
+   safe free 
+------------------------------------------------------------------------- */
+
+void Memory::sfree(void *ptr)
+{
+  if (ptr == NULL) return;
+  free(ptr);
+}
+
+/* ----------------------------------------------------------------------
+   safe realloc 
+------------------------------------------------------------------------- */
+
+void *Memory::srealloc(void *ptr, int n, const char *name)
+{
+  if (n == 0) {
+    sfree(ptr);
+    return NULL;
+  }
+
+  ptr = realloc(ptr,n);
+  if (ptr == NULL) {
+    char str[128];
+    sprintf(str,"Failed to reallocate %d bytes for array %s",n,name);
+    error->one(str);
+  }
+  return ptr;
+}
+
+/* ----------------------------------------------------------------------
+   create a 2d double array 
+------------------------------------------------------------------------- */
+
+double **Memory::create_2d_double_array(int n1, int n2, const char *name)
+
+{
+  double *data = (double *) smalloc(n1*n2*sizeof(double),name);
+  double **array = (double **) smalloc(n1*sizeof(double *),name);
+
+  int n = 0;
+  for (int i = 0; i < n1; i++) {
+    array[i] = &data[n];
+    n += n2;
+  }
+
+  return array;
+}
+
+/* ----------------------------------------------------------------------
+   grow or shrink 1st dim of a 2d double array
+   last dim must stay the same
+   if either dim is 0, return NULL 
+------------------------------------------------------------------------- */
+
+double **Memory::grow_2d_double_array(double **array,
+				      int n1, int n2, const char *name)
+
+{
+  if (array == NULL) return create_2d_double_array(n1,n2,name);
+
+  double *data = (double *) srealloc(array[0],n1*n2*sizeof(double),name);
+  array = (double **) srealloc(array,n1*sizeof(double *),name);
+
+  int n = 0;
+  for (int i = 0; i < n1; i++) {
+    array[i] = &data[n];
+    n += n2;
+  }
+
+  return array;
+}
+
+/* ----------------------------------------------------------------------
+   free a 2d double array 
+------------------------------------------------------------------------- */
+
+void Memory::destroy_2d_double_array(double **array)
+
+{
+  if (array == NULL) return;
+  sfree(array[0]);
+  sfree(array);
+}
diff --git a/examples/COUPLE/library/memory.d b/examples/COUPLE/library/memory.d
new file mode 100644
index 0000000000..c777f5bff2
--- /dev/null
+++ b/examples/COUPLE/library/memory.d
@@ -0,0 +1,19 @@
+memory.o: memory.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
+  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
+  /usr/include/stdlib.h /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/bits/types.h \
+  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
+  /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/stdio.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h memory.h error.h
diff --git a/examples/COUPLE/library/memory.h b/examples/COUPLE/library/memory.h
new file mode 100644
index 0000000000..d6efa7789e
--- /dev/null
+++ b/examples/COUPLE/library/memory.h
@@ -0,0 +1,23 @@
+#ifndef MEMORY_H
+#define MEMORY_H
+
+#include "mpi.h"
+
+class Memory {
+ public:
+  Memory(MPI_Comm);
+  ~Memory();
+
+  void *smalloc(int n, const char *);
+  void sfree(void *);
+  void *srealloc(void *, int n, const char *name);
+
+  double **create_2d_double_array(int, int, const char *);
+  double **grow_2d_double_array(double **, int, int, const char *);
+  void destroy_2d_double_array(double **);
+
+ private:
+  class Error *error;
+};
+
+#endif
diff --git a/examples/COUPLE/library/one2many.cpp b/examples/COUPLE/library/one2many.cpp
new file mode 100644
index 0000000000..e26bf7086f
--- /dev/null
+++ b/examples/COUPLE/library/one2many.cpp
@@ -0,0 +1,76 @@
+#include "mpi.h"
+#include "one2many.h"
+#include "memory.h"
+
+#include <map>
+
+/* ---------------------------------------------------------------------- */
+
+One2Many::One2Many(MPI_Comm caller_comm)
+{
+  comm = caller_comm;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+  
+  memory = new Memory(comm);
+  hash = new std::map<int,int>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+One2Many::~One2Many()
+{
+  delete memory;
+  delete hash;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void One2Many::setup(int nsrc_in, int ndest, int *id)
+{
+  nsrc = nsrc_in;
+
+  // store my local IDs in hash
+
+  hash->clear();
+  for (int i = 0; i < ndest; i++)
+    hash->insert(std::pair<int,int> (id[i],i));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void One2Many::scatter(double *src, int n, double *dest)
+{
+  int i,j,k,m;
+ 
+  // allocate src on procs that don't have it
+
+  int flag = 0;
+  if (src == NULL) {
+    src = (double *) memory->smalloc(n*nsrc*sizeof(double),"one2many:src");
+    flag = 1;
+  }
+
+  // broadcast src from 0 to other procs
+
+  MPI_Bcast(src,n*nsrc,MPI_DOUBLE,0,comm);
+
+  // each proc loops over entire src
+  // if I own the global ID, copy src values into dest
+
+  std::map<int,int>::iterator loc;
+  for (m = 1; m <= nsrc; m++) {
+    loc = hash->find(m);
+    if (loc == hash->end()) continue;
+    i = n*loc->second;
+    j = 3*(m-1);
+    if (n == 1) dest[i] = src[j];
+    else
+      for (k = 0; k < n; k++)
+	dest[i++] = src[j++];
+  }
+
+  // free locally allocated src
+
+  if (flag) memory->sfree(src);
+}
diff --git a/examples/COUPLE/library/one2many.d b/examples/COUPLE/library/one2many.d
new file mode 100644
index 0000000000..3f7261793e
--- /dev/null
+++ b/examples/COUPLE/library/one2many.d
@@ -0,0 +1,79 @@
+one2many.o: one2many.cpp /usr/local/include/mpi.h \
+  /usr/local/include/mpio.h /usr/local/include/mpi.h \
+  /usr/local/include/mpicxx.h one2many.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/map \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_tree.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_algobase.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++config.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/os_defines.h \
+  /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstring \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstddef \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/string.h /usr/include/xlocale.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/climits \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/limits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/syslimits.h \
+  /usr/include/limits.h /usr/include/bits/posix1_lim.h \
+  /usr/include/bits/local_lim.h /usr/include/linux/limits.h \
+  /usr/include/bits/posix2_lim.h /usr/include/bits/xopen_lim.h \
+  /usr/include/bits/stdio_lim.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdlib \
+  /usr/include/stdlib.h /usr/include/bits/waitflags.h \
+  /usr/include/bits/waitstatus.h /usr/include/endian.h \
+  /usr/include/bits/endian.h /usr/include/sys/types.h \
+  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
+  /usr/include/bits/typesizes.h /usr/include/time.h \
+  /usr/include/sys/select.h /usr/include/bits/select.h \
+  /usr/include/bits/sigset.h /usr/include/bits/time.h \
+  /usr/include/sys/sysmacros.h /usr/include/bits/pthreadtypes.h \
+  /usr/include/bits/sched.h /usr/include/alloca.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/new \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/iosfwd \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++locale.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdio \
+  /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \
+  /usr/include/wchar.h /usr/include/bits/wchar.h /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/sys_errlist.h /usr/include/bits/stdio.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/clocale \
+  /usr/include/locale.h /usr/include/bits/locale.h \
+  /usr/include/langinfo.h /usr/include/nl_types.h /usr/include/iconv.h \
+  /usr/include/libintl.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++io.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr-default.h \
+  /usr/include/pthread.h /usr/include/sched.h /usr/include/signal.h \
+  /usr/include/bits/initspin.h /usr/include/bits/sigthread.h \
+  /usr/include/unistd.h /usr/include/bits/posix_opt.h \
+  /usr/include/bits/environments.h /usr/include/bits/confname.h \
+  /usr/include/getopt.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cctype \
+  /usr/include/ctype.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stringfwd.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/postypes.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cwchar \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ctime \
+  /usr/include/stdint.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/functexcept.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception_defines.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_pair.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/type_traits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_types.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_funcs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/concept_check.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/debug/debug.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cassert \
+  /usr/include/assert.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ext/new_allocator.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_construct.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_function.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/cpp_type_traits.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_map.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_multimap.h \
+  memory.h
diff --git a/examples/COUPLE/library/one2many.h b/examples/COUPLE/library/one2many.h
new file mode 100644
index 0000000000..9797866112
--- /dev/null
+++ b/examples/COUPLE/library/one2many.h
@@ -0,0 +1,24 @@
+#ifndef ONE2MANY_H
+#define ONE2MANY_H
+
+#include "mpi.h"
+
+#include <map>
+
+class One2Many {
+ public:
+  One2Many(MPI_Comm);
+  ~One2Many();
+
+  void setup(int, int, int *);
+  void scatter(double *, int, double *);
+
+ protected:
+  int me,nprocs;
+  MPI_Comm comm;
+  class Memory *memory;
+  std::map<int,int> *hash;
+  int nsrc;
+};
+
+#endif
diff --git a/examples/COUPLE/library/send2one.cpp b/examples/COUPLE/library/send2one.cpp
new file mode 100644
index 0000000000..d969b4678d
--- /dev/null
+++ b/examples/COUPLE/library/send2one.cpp
@@ -0,0 +1,83 @@
+#include "mpi.h"
+#include "stdlib.h"
+#include "stdio.h"
+#include "send2one.h"
+#include "memory.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+Send2One::Send2One(MPI_Comm caller_comm)
+{
+  comm = caller_comm;
+  MPI_Comm_rank(comm,&me);
+  MPI_Comm_size(comm,&nprocs);
+
+  memory = new Memory(comm);
+  error = new Error(comm);
+
+  buf = NULL;
+  maxbuf = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+Send2One::~Send2One()
+{
+  delete memory;
+  delete error;
+  memory->sfree(buf);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Send2One::execute()
+{
+  int nme,nmax,nsize,ping;
+  MPI_Status status;
+  MPI_Request request;
+
+  // pre-processing before ping loop
+
+  pre();
+
+  // nme = size of data I contribute, in bytes
+  // nmax = max size of data on any proc, in bytes
+  // reallocate buf if necessary
+
+  nme = size();
+  MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,comm);
+
+  if (nmax > maxbuf) {
+    maxbuf = nmax;
+    memory->sfree(buf);
+    buf = (char *) memory->smalloc(maxbuf,"foo:buf");
+  }
+
+  // pack my data into buf
+
+  pack(buf);
+
+  // proc 0 pings each proc, receives its data
+  // all other procs wait for ping, send their data to proc 0
+  // invoke process() to work with data
+
+  if (me == 0) {
+    for (int iproc = 0; iproc < nprocs; iproc++) {
+      if (iproc) {
+	MPI_Irecv(buf,maxbuf,MPI_CHAR,iproc,0,comm,&request);
+	MPI_Send(&ping,0,MPI_INT,iproc,0,comm);
+	MPI_Wait(&request,&status);
+	MPI_Get_count(&status,MPI_CHAR,&nsize);
+      } else nsize = nme;
+      
+      process(nsize,buf);
+    }
+    
+  } else {
+    MPI_Recv(&ping,0,MPI_INT,0,0,comm,&status);
+    MPI_Rsend(buf,nme,MPI_CHAR,0,0,comm);
+  }
+
+  post();
+}
diff --git a/examples/COUPLE/library/send2one.d b/examples/COUPLE/library/send2one.d
new file mode 100644
index 0000000000..cd279408d7
--- /dev/null
+++ b/examples/COUPLE/library/send2one.d
@@ -0,0 +1,20 @@
+send2one.o: send2one.cpp /usr/local/include/mpi.h \
+  /usr/local/include/mpio.h /usr/local/include/mpi.h \
+  /usr/local/include/mpicxx.h /usr/include/stdlib.h \
+  /usr/include/features.h /usr/include/sys/cdefs.h \
+  /usr/include/gnu/stubs.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
+  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
+  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
+  /usr/include/sys/types.h /usr/include/bits/types.h \
+  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
+  /usr/include/time.h /usr/include/sys/select.h \
+  /usr/include/bits/select.h /usr/include/bits/sigset.h \
+  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
+  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
+  /usr/include/alloca.h /usr/include/stdio.h /usr/include/libio.h \
+  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
+  /usr/include/gconv.h \
+  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
+  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
+  /usr/include/bits/stdio.h send2one.h memory.h error.h
diff --git a/examples/COUPLE/library/send2one.h b/examples/COUPLE/library/send2one.h
new file mode 100644
index 0000000000..df25b5fb70
--- /dev/null
+++ b/examples/COUPLE/library/send2one.h
@@ -0,0 +1,29 @@
+#ifndef SEND2ONE_H
+#define SEND2ONE_H
+
+#include "mpi.h"
+
+class Send2One {
+ public:
+  Send2One(MPI_Comm);
+  virtual ~Send2One();
+
+  void execute();
+
+ protected:
+  int me,nprocs;
+  MPI_Comm comm;
+  class Memory *memory;
+  class Error *error;
+
+  int maxbuf;
+  char *buf;
+
+  virtual void pre() = 0;
+  virtual int size() = 0;
+  virtual void pack(char *) = 0;
+  virtual void process(int, char *) = 0;
+  virtual void post() = 0;
+};
+
+#endif
diff --git a/examples/COUPLE/simple/README b/examples/COUPLE/simple/README
new file mode 100644
index 0000000000..a1d5e2034e
--- /dev/null
+++ b/examples/COUPLE/simple/README
@@ -0,0 +1,78 @@
+This directory has a simple C, C++, and Fortran code that shows how
+LAMMPS can be linked to a driver application as a library. The purpose
+is to illustrate how another code could perform computations while
+using LAMMPS to perform MD on all or a subset of the processors, or
+how an umbrella code or script could call both LAMMPS and some other
+code to perform a coupled calculation.
+
+simple.cpp     is the C++ driver
+simple.c       is the C driver
+simple.f90     is the Fortran driver
+libfwrapper.c  is the Fortran-to-C wrapper
+
+The 3 codes do the same thing, so you can compare them to see how to
+drive LAMMPS in this manner. The C driver is similar in spirit to what
+one could use to write a scripting language interface.  The Fortran
+driver in addition requires a wrapper library that interfaces the C
+interface of the LAMMPS library to Fortran and also translates the MPI
+communicator from Fortran to C.
+
+You can then build either driver code with a compile line something
+like this, which includes paths to the LAMMPS library interface, MPI,
+and FFTW (assuming you built LAMMPS as a library with its PPPM
+solver).
+
+This builds the C++ driver with the LAMMPS library using a C++ compiler:
+
+g++ -I/home/sjplimp/lammps/src -c simple.cpp
+g++ -L/home/sjplimp/lammps/src simple.o \
+    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -o simpleCC
+
+This builds the C driver with the LAMMPS library using a C compiler:
+
+gcc -I/home/sjplimp/lammps/src -c simple.c
+gcc -L/home/sjplimp/lammps/src simple.o \
+    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
+
+This builds the Fortran wrapper and driver with the LAMMPS library
+using a Fortran and C compiler:
+
+cp ../fortran/libfwrapper.c .
+gcc -I/home/sjplimp/lammps/src -c libfwrapper.c
+gfortran -I/home/sjplimp/lammps/src -c simple.f90
+gfortran -L/home/sjplimp/lammps/src simple.o libfwrapper.o \
+    -llmp_g++ -lfftw -lfmpich -lmpich -lpthread -lstdc++ -o simpleF
+
+You then run simpleCC, simpleC, or simpleF on a parallel machine
+on some number of processors Q with 2 arguments:
+
+mpirun -np Q simpleCC P in.lj
+
+P is the number of procs you want LAMMPS to run on (must be <= Q) and
+in.lj is a LAMMPS input script.
+
+The driver will launch LAMMPS on P procs, read the input script a line
+at a time, and pass each command line to LAMMPS.  The final line of
+the script is a "run" command, so LAMMPS will run the problem.
+
+The driver then requests all the atom coordinates from LAMMPS, moves
+one of the atoms a small amount "epsilon", passes the coordinates back
+to LAMMPS, and runs LAMMPS again.  If you look at the output, you
+should see a small energy change between runs, due to the moved atom.
+
+The C driver is calling C-style routines in the src/library.cpp file
+of LAMMPS.  You could add any functions you wish to this file to
+manipulate LAMMPS data however you wish.
+
+The Fortran driver is using the same C-style routines, but requires an
+additional wrapper to make them Fortran callable. Only a subset of the
+library functions are currently wrapped, but it should be clear how to
+extend the wrapper if desired.
+
+The C++ driver does the same thing, except that it instantiates LAMMPS
+as an object first.  Some of the functions in src/library.cpp can be
+invoked directly as methods within appropriate LAMMPS classes, which
+is what the driver does.  Any public LAMMPS class method could be
+called from the driver this way.  However the get/put functions are
+only implemented in src/library.cpp, so the C++ driver calls them as
+C-style functions.
diff --git a/examples/COUPLE/simple/in.lj b/examples/COUPLE/simple/in.lj
new file mode 100644
index 0000000000..98de6750b4
--- /dev/null
+++ b/examples/COUPLE/simple/in.lj
@@ -0,0 +1,24 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+atom_modify	map array
+
+lattice		fcc 0.8442
+region		box block 0 4 0 4 0 4
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+run		10
+
diff --git a/examples/COUPLE/simple/log.lammps b/examples/COUPLE/simple/log.lammps
new file mode 100644
index 0000000000..dfea79167e
--- /dev/null
+++ b/examples/COUPLE/simple/log.lammps
@@ -0,0 +1,150 @@
+LAMMPS (14 Aug 2012)
+# 3d Lennard-Jones melt
+
+
+
+units		lj
+
+atom_style	atomic
+
+atom_modify	map array
+
+
+
+lattice		fcc 0.8442
+
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region		box block 0 4 0 4 0 4
+
+create_box	1 box
+
+Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+
+Created 256 atoms
+mass		1 1.0
+
+
+
+velocity	all create 1.44 87287 loop geom
+
+
+
+pair_style	lj/cut 2.5
+
+pair_coeff	1 1 1.0 1.0 2.5
+
+
+
+neighbor	0.3 bin
+
+neigh_modify	delay 0 every 20 check no
+
+
+
+fix		1 all nve
+
+
+
+run		10
+
+Memory usage per processor = 1.82446 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
+      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
+Loop time of 0.00204515 on 1 procs for 10 steps with 256 atoms
+
+Pair  time (%) = 0.00186634 (91.2567)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000108242 (5.29261)
+Outpt time (%) = 7.86781e-06 (0.384705)
+Other time (%) = 6.27041e-05 (3.06598)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1431 ave 1431 max 1431 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9984 ave 9984 max 9984 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9984
+Ave neighs/atom = 39
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+run 10
+Memory usage per processor = 1.82446 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
+      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
+Loop time of 0.00205898 on 1 procs for 10 steps with 256 atoms
+
+Pair  time (%) = 0.00188446 (91.5239)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000113249 (5.50023)
+Outpt time (%) = 7.86781e-06 (0.382121)
+Other time (%) = 5.34058e-05 (2.59379)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1431 ave 1431 max 1431 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9952 ave 9952 max 9952 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9952
+Ave neighs/atom = 38.875
+Neighbor list builds = 0
+Dangerous builds = 0
+print 'Hello'
+Hello
+run 100
+Memory usage per processor = 1.82446 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
+     120   0.76618392   -5.7755399            0   -4.6307534  0.043194007 
+Loop time of 0.0224361 on 1 procs for 100 steps with 256 atoms
+
+Pair  time (%) = 0.01788 (79.6927)
+Neigh time (%) = 0.00273871 (12.2067)
+Comm  time (%) = 0.00126839 (5.65332)
+Outpt time (%) = 1.00136e-05 (0.0446315)
+Other time (%) = 0.000539064 (2.40266)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1403 ave 1403 max 1403 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9634 ave 9634 max 9634 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9634
+Ave neighs/atom = 37.6328
+Neighbor list builds = 5
+Dangerous builds = 0
+run 1
+Memory usage per processor = 1.82446 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+     120   0.76618392   -5.7490597            0   -4.6042731   0.15552489 
+     121    0.7701256   -5.7552684            0   -4.6045924   0.12926088 
+Loop time of 0.000268936 on 1 procs for 1 steps with 256 atoms
+
+Pair  time (%) = 0.000243902 (90.6915)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 1.09673e-05 (4.07801)
+Outpt time (%) = 7.15256e-06 (2.65957)
+Other time (%) = 6.91414e-06 (2.57092)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1403 ave 1403 max 1403 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9635 ave 9635 max 9635 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9635
+Ave neighs/atom = 37.6367
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/COUPLE/simple/log.simple.c++.1 b/examples/COUPLE/simple/log.simple.c++.1
new file mode 100644
index 0000000000..d031cc011d
--- /dev/null
+++ b/examples/COUPLE/simple/log.simple.c++.1
@@ -0,0 +1,124 @@
+LAMMPS (20 Sep 2010)
+# 3d Lennard-Jones melt
+
+
+
+units		lj
+
+atom_style	atomic
+
+atom_modify	map array
+
+
+
+lattice		fcc 0.8442
+
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region		box block 0 4 0 4 0 4
+
+create_box	1 box
+
+Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
+  1 by 1 by 1 processor grid
+create_atoms	1 box
+
+Created 256 atoms
+mass		1 1.0
+
+
+
+velocity	all create 1.44 87287 loop geom
+
+
+
+pair_style	lj/cut 2.5
+
+pair_coeff	1 1 1.0 1.0 2.5
+
+
+
+neighbor	0.3 bin
+
+neigh_modify	delay 0 every 20 check no
+
+
+
+fix		1 all nve
+
+
+
+run		10
+
+Memory usage per processor = 1.50139 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
+      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
+Loop time of 0.00370193 on 1 procs for 10 steps with 256 atoms
+
+Pair  time (%) = 0.00340414 (91.9559)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000165701 (4.47607)
+Outpt time (%) = 2.31266e-05 (0.624718)
+Other time (%) = 0.000108957 (2.94326)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1431 ave 1431 max 1431 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9984 ave 9984 max 9984 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9984
+Ave neighs/atom = 39
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+run 10
+Memory usage per processor = 1.50139 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
+      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
+Loop time of 0.00365806 on 1 procs for 10 steps with 256 atoms
+
+Pair  time (%) = 0.0033741 (92.2375)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000161886 (4.42547)
+Outpt time (%) = 1.09673e-05 (0.299811)
+Other time (%) = 0.000111103 (3.03722)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1431 ave 1431 max 1431 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9952 ave 9952 max 9952 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9952
+Ave neighs/atom = 38.875
+Neighbor list builds = 0
+Dangerous builds = 0
+run 1
+Memory usage per processor = 1.50139 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
+      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
+Loop time of 0.000490904 on 1 procs for 1 steps with 256 atoms
+
+Pair  time (%) = 0.000452042 (92.0835)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 1.69277e-05 (3.44828)
+Outpt time (%) = 1.00136e-05 (2.03983)
+Other time (%) = 1.19209e-05 (2.42836)
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1431 ave 1431 max 1431 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    9705 ave 9705 max 9705 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9705
+Ave neighs/atom = 37.9102
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/COUPLE/simple/log.simple.c++.4 b/examples/COUPLE/simple/log.simple.c++.4
new file mode 100644
index 0000000000..c872cb296b
--- /dev/null
+++ b/examples/COUPLE/simple/log.simple.c++.4
@@ -0,0 +1,124 @@
+LAMMPS (20 Sep 2010)
+# 3d Lennard-Jones melt
+
+
+
+units		lj
+
+atom_style	atomic
+
+atom_modify	map array
+
+
+
+lattice		fcc 0.8442
+
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region		box block 0 4 0 4 0 4
+
+create_box	1 box
+
+Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
+  1 by 2 by 2 processor grid
+create_atoms	1 box
+
+Created 256 atoms
+mass		1 1.0
+
+
+
+velocity	all create 1.44 87287 loop geom
+
+
+
+pair_style	lj/cut 2.5
+
+pair_coeff	1 1 1.0 1.0 2.5
+
+
+
+neighbor	0.3 bin
+
+neigh_modify	delay 0 every 20 check no
+
+
+
+fix		1 all nve
+
+
+
+run		10
+
+Memory usage per processor = 1.48354 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
+      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
+Loop time of 0.00202775 on 4 procs for 10 steps with 256 atoms
+
+Pair  time (%) = 0.00085938 (42.381)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00108671 (53.592)
+Outpt time (%) = 2.79546e-05 (1.3786)
+Other time (%) = 5.37038e-05 (2.64844)
+
+Nlocal:    64 ave 64 max 64 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    843 ave 843 max 843 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    2496 ave 2496 max 2496 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9984
+Ave neighs/atom = 39
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+run 10
+Memory usage per processor = 1.48354 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
+      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
+Loop time of 0.00224167 on 4 procs for 10 steps with 256 atoms
+
+Pair  time (%) = 0.000862718 (38.4855)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00127524 (56.888)
+Outpt time (%) = 5.19753e-05 (2.31859)
+Other time (%) = 5.17368e-05 (2.30796)
+
+Nlocal:    64 ave 69 max 59 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:    843 ave 848 max 838 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:    2488 ave 2745 max 2319 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+
+Total # of neighbors = 9952
+Ave neighs/atom = 38.875
+Neighbor list builds = 0
+Dangerous builds = 0
+run 1
+Memory usage per processor = 1.48354 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
+      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
+Loop time of 0.000325441 on 4 procs for 1 steps with 256 atoms
+
+Pair  time (%) = 0.000120759 (37.1062)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000165045 (50.7143)
+Outpt time (%) = 2.86698e-05 (8.80952)
+Other time (%) = 1.09673e-05 (3.36996)
+
+Nlocal:    64 ave 70 max 58 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Nghost:    843 ave 849 max 837 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:    2426.25 ave 2704 max 2229 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+
+Total # of neighbors = 9705
+Ave neighs/atom = 37.9102
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/COUPLE/simple/simple.c b/examples/COUPLE/simple/simple.c
new file mode 100644
index 0000000000..5b80815160
--- /dev/null
+++ b/examples/COUPLE/simple/simple.c
@@ -0,0 +1,116 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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.
+------------------------------------------------------------------------- */
+
+/* c_driver = simple example of how an umbrella program
+              can invoke LAMMPS as a library on some subset of procs
+   Syntax: c_driver P in.lammps
+           P = # of procs to run LAMMPS on
+               must be <= # of procs the driver code itself runs on
+           in.lammps = LAMMPS input script
+   See README for compilation instructions */
+
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "mpi.h"
+#include "library.h"        /* this is a LAMMPS include file */
+
+int main(int narg, char **arg)
+{
+  /* setup MPI and various communicators
+     driver runs on all procs in MPI_COMM_WORLD
+     comm_lammps only has 1st P procs (could be all or any subset) */
+
+  MPI_Init(&narg,&arg);
+
+  if (narg != 3) {
+    printf("Syntax: c_driver P in.lammps\n");
+    exit(1);
+  }
+
+  int me,nprocs;
+  MPI_Comm_rank(MPI_COMM_WORLD,&me);
+  MPI_Comm_size(MPI_COMM_WORLD,&nprocs);
+
+  int nprocs_lammps = atoi(arg[1]);
+  if (nprocs_lammps > nprocs) {
+    if (me == 0)
+      printf("ERROR: LAMMPS cannot use more procs than available\n");
+    MPI_Abort(MPI_COMM_WORLD,1);
+  }
+
+  int lammps;
+  if (me < nprocs_lammps) lammps = 1;
+  else lammps = MPI_UNDEFINED;
+  MPI_Comm comm_lammps;
+  MPI_Comm_split(MPI_COMM_WORLD,lammps,0,&comm_lammps);
+
+  /* open LAMMPS input script */
+
+  FILE *fp;
+  if (me == 0) {
+    fp = fopen(arg[2],"r");
+    if (fp == NULL) {
+      printf("ERROR: Could not open LAMMPS input script\n");
+      MPI_Abort(MPI_COMM_WORLD,1);
+    }
+  }
+
+  /* run the input script thru LAMMPS one line at a time until end-of-file
+     driver proc 0 reads a line, Bcasts it to all procs
+     (could just send it to proc 0 of comm_lammps and let it Bcast)
+     all LAMMPS procs call lammps_command() on the line */
+
+  void *ptr;
+  if (lammps == 1) lammps_open(0,NULL,comm_lammps,&ptr);
+
+  int n;
+  char line[1024];
+  while (1) {
+    if (me == 0) {
+      if (fgets(line,1024,fp) == NULL) n = 0;
+      else n = strlen(line) + 1;
+      if (n == 0) fclose(fp);
+    }
+    MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD);
+    if (n == 0) break;
+    MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD);
+    if (lammps == 1) lammps_command(ptr,line);
+  }
+
+  /* run 10 more steps
+     get coords from LAMMPS
+     change coords of 1st atom
+     put coords back into LAMMPS
+     run a single step with changed coords */
+
+  if (lammps == 1) {
+    lammps_command(ptr,"run 10");
+
+    int natoms = lammps_get_natoms(ptr);
+    double *x = (double *) malloc(3*natoms*sizeof(double));
+    lammps_get_coords(ptr,x);
+    double epsilon = 0.1;
+    x[0] += epsilon;
+    lammps_put_coords(ptr,x);
+    free(x);
+
+    lammps_command(ptr,"run 1");
+  }
+
+  if (lammps == 1) lammps_close(ptr);
+
+  /* close down MPI */
+
+  MPI_Finalize();
+}
diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp
new file mode 100644
index 0000000000..ff78e49657
--- /dev/null
+++ b/examples/COUPLE/simple/simple.cpp
@@ -0,0 +1,121 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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.
+------------------------------------------------------------------------- */
+
+// c++_driver = simple example of how an umbrella program
+//              can invoke LAMMPS as a library on some subset of procs
+// Syntax: c++_driver P in.lammps
+//         P = # of procs to run LAMMPS on
+//             must be <= # of procs the driver code itself runs on
+//         in.lammps = LAMMPS input script
+// See README for compilation instructions
+
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "mpi.h"
+#include "lammps.h"         // these are LAMMPS include files
+#include "input.h"
+#include "atom.h"
+#include "library.h"
+
+using namespace LAMMPS_NS;
+
+int main(int narg, char **arg)
+{
+  // setup MPI and various communicators
+  // driver runs on all procs in MPI_COMM_WORLD
+  // comm_lammps only has 1st P procs (could be all or any subset)
+
+  MPI_Init(&narg,&arg);
+
+  if (narg != 3) {
+    printf("Syntax: c++_driver P in.lammps\n");
+    exit(1);
+  }
+
+  int me,nprocs;
+  MPI_Comm_rank(MPI_COMM_WORLD,&me);
+  MPI_Comm_size(MPI_COMM_WORLD,&nprocs);
+
+  int nprocs_lammps = atoi(arg[1]);
+  if (nprocs_lammps > nprocs) {
+    if (me == 0)
+      printf("ERROR: LAMMPS cannot use more procs than available\n");
+    MPI_Abort(MPI_COMM_WORLD,1);
+  }
+
+  int lammps;
+  if (me < nprocs_lammps) lammps = 1;
+  else lammps = MPI_UNDEFINED;
+  MPI_Comm comm_lammps;
+  MPI_Comm_split(MPI_COMM_WORLD,lammps,0,&comm_lammps);
+  
+  // open LAMMPS input script
+
+  FILE *fp;
+  if (me == 0) {
+    fp = fopen(arg[2],"r");
+    if (fp == NULL) {
+      printf("ERROR: Could not open LAMMPS input script\n");
+      MPI_Abort(MPI_COMM_WORLD,1);
+    }
+  }
+
+  // run the input script thru LAMMPS one line at a time until end-of-file
+  // driver proc 0 reads a line, Bcasts it to all procs
+  // (could just send it to proc 0 of comm_lammps and let it Bcast)
+  // all LAMMPS procs call input->one() on the line
+  
+  LAMMPS *lmp;
+  if (lammps == 1) lmp = new LAMMPS(0,NULL,comm_lammps);
+
+  int n;
+  char line[1024];
+  while (1) {
+    if (me == 0) {
+      if (fgets(line,1024,fp) == NULL) n = 0;
+      else n = strlen(line) + 1;
+      if (n == 0) fclose(fp);
+    }
+    MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD);
+    if (n == 0) break;
+    MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD);
+    if (lammps == 1) lmp->input->one(line);
+  }
+
+  // run 10 more steps
+  // get coords from LAMMPS
+  // change coords of 1st atom
+  // put coords back into LAMMPS
+  // run a single step with changed coords
+
+  if (lammps == 1) {
+    lmp->input->one("run 10");
+
+    int natoms = static_cast<int> (lmp->atom->natoms);
+    double *x = new double[3*natoms];
+    lammps_get_coords(lmp,x);          // no LAMMPS class function for this
+    double epsilon = 0.1;
+    x[0] += epsilon;
+    lammps_put_coords(lmp,x);          // no LAMMPS class function for this
+    delete [] x;
+
+    lmp->input->one("run 1");
+  }
+
+  if (lammps == 1) delete lmp;
+
+  // close down MPI
+
+  MPI_Finalize();
+}
diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90
new file mode 100644
index 0000000000..ff732b4bde
--- /dev/null
+++ b/examples/COUPLE/simple/simple.f90
@@ -0,0 +1,135 @@
+!  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+!  www.cs.sandia.gov/~sjplimp/lammps.html
+!  Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+!
+!  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.
+
+! f_driver = simple example of how an umbrella program
+!            can invoke LAMMPS as a library on some subset of procs
+! Syntax: f_driver P in.lammps
+!         P = # of procs to run LAMMPS on
+!             must be <= # of procs the driver code itself runs on
+!         in.lammps = LAMMPS input script
+!   See README for compilation instructions
+
+PROGRAM f_driver
+  IMPLICIT NONE
+  INCLUDE 'mpif.h'
+
+  INTEGER, PARAMETER :: fp=20
+  INTEGER :: n, narg, ierr, me, nprocs, natoms
+  INTEGER :: lammps, nprocs_lammps, comm_lammps
+  INTEGER (kind=8) :: ptr
+
+  REAL (kind=8), ALLOCATABLE :: x(:)
+  REAL (kind=8), PARAMETER   :: epsilon=0.1
+  
+  CHARACTER (len=64)   :: arg
+  CHARACTER (len=1024) :: line
+
+  ! setup MPI and various communicators
+  ! driver runs on all procs in MPI_COMM_WORLD
+  ! comm_lammps only has 1st P procs (could be all or any subset)
+
+  CALL mpi_init(ierr)
+
+  narg = command_argument_count()
+
+  IF (narg /= 2) THEN
+     PRINT *, 'Syntax: f_driver P in.lammps'
+     CALL mpi_abort(MPI_COMM_WORLD,1,ierr)
+  END IF
+
+  CALL mpi_comm_rank(MPI_COMM_WORLD,me,ierr);
+  CALL mpi_comm_size(MPI_COMM_WORLD,nprocs,ierr);
+
+  CALL get_command_argument(1,arg)
+  READ (arg,'(I10)') nprocs_lammps
+
+  IF (nprocs_lammps > nprocs) THEN
+     IF (me == 0) THEN
+        PRINT *, 'ERROR: LAMMPS cannot use more procs than available'
+        CALL mpi_abort(MPI_COMM_WORLD,2,ierr)
+     END IF
+  END IF
+
+  lammps = 0
+  IF (me < nprocs_lammps) THEN
+     lammps = 1
+  ELSE
+     lammps = MPI_UNDEFINED
+  END IF
+
+  CALL mpi_comm_split(MPI_COMM_WORLD,lammps,0,comm_lammps,ierr)
+
+  ! open LAMMPS input script on rank zero
+
+  CALL get_command_argument(2,arg)
+  OPEN(UNIT=fp, FILE=arg, ACTION='READ', STATUS='OLD', IOSTAT=ierr)
+  IF (ierr /= 0) THEN
+     PRINT *, 'ERROR: Could not open LAMMPS input script'
+     CALL mpi_abort(MPI_COMM_WORLD,3,ierr);
+  END IF
+
+  ! run the input script thru LAMMPS one line at a time until end-of-file
+  ! driver proc 0 reads a line, Bcasts it to all procs
+  ! (could just send it to proc 0 of comm_lammps and let it Bcast)
+  ! all LAMMPS procs call lammps_command() on the line */
+
+  IF (lammps == 1) CALL lammps_open(comm_lammps,ptr)
+
+  n = 0
+  DO
+     IF (me == 0) THEN
+        READ (UNIT=fp, FMT='(A)', IOSTAT=ierr) line
+        n = 0
+        IF (ierr == 0) THEN
+           n = LEN(TRIM(line))
+           IF (n == 0 ) THEN
+              line = ' '
+              n = 1
+           END IF
+        END IF
+     END IF
+     CALL mpi_bcast(n,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+     IF (n == 0) EXIT
+     CALL mpi_bcast(line,n,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
+     IF (lammps == 1) CALL lammps_command(ptr,line,n)
+  END DO
+  CLOSE(UNIT=fp)
+
+  ! run 10 more steps
+  ! get coords from LAMMPS
+  ! change coords of 1st atom
+  ! put coords back into LAMMPS
+  ! run a single step with changed coords */
+
+  IF (lammps == 1) THEN
+     CALL lammps_command(ptr,'run 10',6)
+
+     CALL lammps_get_natoms(ptr,natoms)
+     ALLOCATE(x(3*natoms))
+
+     CALL lammps_get_coords(ptr,x)
+     x(1) = x(1) + epsilon
+     CALL lammps_put_coords(ptr,x)
+
+     DEALLOCATE(x)
+
+     CALL lammps_command(ptr,'run 1',5);
+  END IF
+
+  ! free LAMMPS object
+
+  IF (lammps == 1) CALL lammps_close(ptr);
+
+  ! close down MPI
+
+  CALL mpi_finalize(ierr)
+
+END PROGRAM f_driver

From 01b7ac9e20569c57af4807b5a98c65f85cc8aca3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:06:25 +0000
Subject: [PATCH 15/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8605
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 couple/README                              |  38 -
 couple/fortran/README                      |   9 -
 couple/fortran/libfwrapper.c               | 129 ---
 couple/lammps_quest/Makefile.g++           |  47 -
 couple/lammps_quest/README                 |  64 --
 couple/lammps_quest/in.lammps              |  20 -
 couple/lammps_quest/lmppath.h              |   1 -
 couple/lammps_quest/lmpqst.cpp             | 262 ------
 couple/lammps_quest/log.lammps.1           |  58 --
 couple/lammps_quest/log.lammps.4           |  58 --
 couple/lammps_quest/qstexe.h               |   1 -
 couple/lammps_quest/si_111.in              | 161 ----
 couple/lammps_spparks/Makefile.g++         |  48 -
 couple/lammps_spparks/README               |  71 --
 couple/lammps_spparks/image.lammps.1.png   | Bin 286212 -> 0 bytes
 couple/lammps_spparks/image.lammps.10.png  | Bin 329034 -> 0 bytes
 couple/lammps_spparks/image.lammps.20.png  | Bin 337285 -> 0 bytes
 couple/lammps_spparks/image.spparks.1.png  | Bin 266049 -> 0 bytes
 couple/lammps_spparks/image.spparks.10.png | Bin 234933 -> 0 bytes
 couple/lammps_spparks/image.spparks.20.png | Bin 267721 -> 0 bytes
 couple/lammps_spparks/in.spparks           |  23 -
 couple/lammps_spparks/lmppath.h            |   1 -
 couple/lammps_spparks/lmpspk.cpp           | 223 -----
 couple/lammps_spparks/log.lammps.1         | 978 ---------------------
 couple/lammps_spparks/log.lammps.4         | 978 ---------------------
 couple/lammps_spparks/log.spparks.1        | 271 ------
 couple/lammps_spparks/log.spparks.4        | 271 ------
 couple/lammps_spparks/spkpath.h            |   1 -
 couple/library/Makefile.g++                |  42 -
 couple/library/README                      |  16 -
 couple/library/error.cpp                   |  42 -
 couple/library/error.h                     |  19 -
 couple/library/files.cpp                   |  48 -
 couple/library/files.h                     |   2 -
 couple/library/irregular.cpp               | 393 ---------
 couple/library/irregular.h                 |  58 --
 couple/library/lammps_data_write.cpp       | 249 ------
 couple/library/lammps_data_write.h         |  48 -
 couple/library/many2many.cpp               | 316 -------
 couple/library/many2many.h                 |  47 -
 couple/library/many2one.cpp                | 103 ---
 couple/library/many2one.h                  |  25 -
 couple/library/memory.cpp                  | 120 ---
 couple/library/memory.h                    |  23 -
 couple/library/one2many.cpp                |  76 --
 couple/library/one2many.h                  |  24 -
 couple/library/send2one.cpp                |  83 --
 couple/library/send2one.h                  |  29 -
 couple/simple/README                       |  78 --
 couple/simple/in.lj                        |  24 -
 couple/simple/log.simple.c++.1             | 124 ---
 couple/simple/log.simple.c++.4             | 124 ---
 couple/simple/simple.c                     | 116 ---
 couple/simple/simple.cpp                   | 121 ---
 couple/simple/simple.f90                   | 135 ---
 doc/Section_python.txt                     | 306 +++----
 56 files changed, 116 insertions(+), 6388 deletions(-)
 delete mode 100644 couple/README
 delete mode 100644 couple/fortran/README
 delete mode 100644 couple/fortran/libfwrapper.c
 delete mode 100644 couple/lammps_quest/Makefile.g++
 delete mode 100644 couple/lammps_quest/README
 delete mode 100644 couple/lammps_quest/in.lammps
 delete mode 100644 couple/lammps_quest/lmppath.h
 delete mode 100644 couple/lammps_quest/lmpqst.cpp
 delete mode 100644 couple/lammps_quest/log.lammps.1
 delete mode 100644 couple/lammps_quest/log.lammps.4
 delete mode 100644 couple/lammps_quest/qstexe.h
 delete mode 100644 couple/lammps_quest/si_111.in
 delete mode 100644 couple/lammps_spparks/Makefile.g++
 delete mode 100644 couple/lammps_spparks/README
 delete mode 100644 couple/lammps_spparks/image.lammps.1.png
 delete mode 100644 couple/lammps_spparks/image.lammps.10.png
 delete mode 100644 couple/lammps_spparks/image.lammps.20.png
 delete mode 100644 couple/lammps_spparks/image.spparks.1.png
 delete mode 100644 couple/lammps_spparks/image.spparks.10.png
 delete mode 100644 couple/lammps_spparks/image.spparks.20.png
 delete mode 100644 couple/lammps_spparks/in.spparks
 delete mode 100644 couple/lammps_spparks/lmppath.h
 delete mode 100644 couple/lammps_spparks/lmpspk.cpp
 delete mode 100644 couple/lammps_spparks/log.lammps.1
 delete mode 100644 couple/lammps_spparks/log.lammps.4
 delete mode 100644 couple/lammps_spparks/log.spparks.1
 delete mode 100644 couple/lammps_spparks/log.spparks.4
 delete mode 100644 couple/lammps_spparks/spkpath.h
 delete mode 100644 couple/library/Makefile.g++
 delete mode 100644 couple/library/README
 delete mode 100644 couple/library/error.cpp
 delete mode 100644 couple/library/error.h
 delete mode 100644 couple/library/files.cpp
 delete mode 100644 couple/library/files.h
 delete mode 100644 couple/library/irregular.cpp
 delete mode 100644 couple/library/irregular.h
 delete mode 100644 couple/library/lammps_data_write.cpp
 delete mode 100644 couple/library/lammps_data_write.h
 delete mode 100644 couple/library/many2many.cpp
 delete mode 100644 couple/library/many2many.h
 delete mode 100644 couple/library/many2one.cpp
 delete mode 100644 couple/library/many2one.h
 delete mode 100644 couple/library/memory.cpp
 delete mode 100644 couple/library/memory.h
 delete mode 100644 couple/library/one2many.cpp
 delete mode 100644 couple/library/one2many.h
 delete mode 100644 couple/library/send2one.cpp
 delete mode 100644 couple/library/send2one.h
 delete mode 100644 couple/simple/README
 delete mode 100644 couple/simple/in.lj
 delete mode 100644 couple/simple/log.simple.c++.1
 delete mode 100644 couple/simple/log.simple.c++.4
 delete mode 100644 couple/simple/simple.c
 delete mode 100644 couple/simple/simple.cpp
 delete mode 100644 couple/simple/simple.f90

diff --git a/couple/README b/couple/README
deleted file mode 100644
index 93c0a48080..0000000000
--- a/couple/README
+++ /dev/null
@@ -1,38 +0,0 @@
-This directory has examples of how to use LAMMPS as a library, either
-by itself or in tandem with another code or library.
-
-These examples is meant to illustrate what is possible when coupling
-codes or calling LAMMPS as a library.  The examples are provided for
-demonstration purposes.  The physics they calculate is too simple to
-model a realistic problem.
-
-See these sections of the LAMMPS manaul for details:
-
-2.4 Building LAMMPS as a library (doc/Section_start.html#2_4)
-4.10 Coupling LAMMPS to other codes (doc/Section_howto.html#4_10)
-
-In all of the examples included here, LAMMPS must first be built as a
-library.  Basically, you type something like
-
-make makelib
-make -f Makefile.lib g++
-
-in the LAMMPS src directory to create liblmp_g++.a
-
-The library interface to LAMMPS is in src/library.cpp.  Routines can
-be easily added to this file so an external program can perform the
-LAMMPS tasks desired.
-
--------------------------------------------------------------------
-
-These are the sub-directories included in this directory:
-
-lammps_quest	    MD with quantum forces, coupling to Quest DFT code
-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
- 		      can be called from Fortran
-
-Each sub-directory has its own README.
diff --git a/couple/fortran/README b/couple/fortran/README
deleted file mode 100644
index 3cbbb7e559..0000000000
--- a/couple/fortran/README
+++ /dev/null
@@ -1,9 +0,0 @@
-libfwrapper.c is a C file that wraps the LAMMPS library API
-in src/library.h so that it can be called from Fortran.
-
-See the couple/simple/simple.f90 program for an example
-of a Fortran code that does this.
-
-See the README file in that dir for instructions
-on how to build a Fortran code that uses this
-wrapper and links to the LAMMPS library.
diff --git a/couple/fortran/libfwrapper.c b/couple/fortran/libfwrapper.c
deleted file mode 100644
index 69c3ca3226..0000000000
--- a/couple/fortran/libfwrapper.c
+++ /dev/null
@@ -1,129 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-
-   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.
-------------------------------------------------------------------------- */
-
-/* libwrapper = fortran wrappers for LAMMPS library functions.
-   See README for compilation instructions */
-
-#include "mpi.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "stdint.h"
-#include "library.h"        /* this is a LAMMPS include file */
-
-/* wrapper for creating a lammps instance from fortran.
-   since fortran has no simple way to emit a c-compatible
-   argument array, we don't support it. for simplicity,
-   the address of the pointer to the lammps object is
-   stored in a 64-bit integer on all platforms. */
-
-void lammps_open_(MPI_Fint *comm, int64_t *ptr)
-{
-    void *obj;
-    MPI_Comm ccomm;
-
-    /* convert MPI communicator from fortran to c */
-    ccomm = MPI_Comm_f2c(*comm);
-
-    lammps_open(0,NULL,ccomm,&obj);
-    *ptr = (int64_t) obj;
-}
-
-/* no-MPI version of the wrapper from above. */
-
-void lammps_open_no_mpi_(int64_t *ptr)
-{
-    void *obj;
-
-    lammps_open_no_mpi(0,NULL,&obj);
-    *ptr = (int64_t) obj;
-}
-
-/* wrapper for shutting down a lammps instance from fortran. */
-
-void lammps_close_(int64_t *ptr)
-{
-    void *obj;
-    obj = (void *) *ptr;
-
-    lammps_close(obj);
-}
-
-/* wrapper for passing an input file to lammps from fortran.
-   since fortran strings are not zero terminated, we have
-   to pass the length explicitly and make a copy that is. */
-
-void lammps_file_(int64_t *ptr, char *fname, MPI_Fint *len)
-{
-    void *obj;
-    char *cpy;
-
-    obj = (void *) *ptr;
-
-    cpy = (char *)calloc(*len + 1,sizeof(char));
-    memcpy(cpy,fname,*len);
-
-    lammps_file(obj,cpy);
-    free(cpy);
-}
-
-/* wrapper for passing a line input to lammps from fortran.
-   since fortran strings are not zero terminated, we have
-   to pass the length explicitly and make a copy that is. */
-
-void lammps_command_(int64_t *ptr, char *line, MPI_Fint *len)
-{
-    void *obj;
-    char *cpy;
-
-    obj = (void *) *ptr;
-
-    cpy = (char *)calloc(*len + 1,sizeof(char));
-    memcpy(cpy,line,*len);
-
-    lammps_command(obj,cpy);
-    free(cpy);
-}
-
-/* fortran wrapper to get the number of atoms from lammps.
-   return values require an interface in fortran, so we 
-   make the wrapper into a procedure. */
-
-void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms)
-{
-    void *obj;
-    obj = (void *) *ptr;
-
-    *natoms = lammps_get_natoms(obj);
-}
-
-/* wrapper to copy coordinates from lammps to fortran */
-
-void lammps_get_coords_(int64_t *ptr, double *coords)
-{
-    void *obj;
-    obj = (void *) *ptr;
-
-    lammps_get_coords(obj,coords);
-}
-
-/* wrapper to copy coordinates from fortran to lammps */
-
-void lammps_put_coords_(int64_t *ptr, double *coords)
-{
-    void *obj;
-    obj = (void *) *ptr;
-
-    lammps_put_coords(obj,coords);
-}
-
diff --git a/couple/lammps_quest/Makefile.g++ b/couple/lammps_quest/Makefile.g++
deleted file mode 100644
index e9e4020091..0000000000
--- a/couple/lammps_quest/Makefile.g++
+++ /dev/null
@@ -1,47 +0,0 @@
-# Makefile for MD with quantum forces via LAMMPS <-> Quest coupling
-
-SHELL = /bin/sh
-
-# System-specific settings
-
-LAMMPS =	/home/sjplimp/lammps
-
-CC =		g++
-CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK -I../library
-DEPFLAGS =	-M
-LINK =		g++
-LINKFLAGS =	-g -O -L../library -L${LAMMPS}/src
-USRLIB =	-lcouple -llmp_g++
-SYSLIB =	-lfftw -lmpich -lpthread
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SIZE =		size
-
-# Files
-
-EXE = 	lmpqst
-SRC =	$(wildcard *.cpp)
-INC =	$(wildcard *.h)
-OBJ = 	$(SRC:.cpp=.o)
-
-# Targets
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-clean:
-	rm $(EXE) *.o
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-include $(DEPENDS)
diff --git a/couple/lammps_quest/README b/couple/lammps_quest/README
deleted file mode 100644
index 8efd950b72..0000000000
--- a/couple/lammps_quest/README
+++ /dev/null
@@ -1,64 +0,0 @@
-This directory has an application that runs classical MD via LAMMPS,
-but uses quantum forces calculated by the Quest DFT (density
-functional) code in place of the usual classical MD forces calculated
-by a pair style in LAMMPS.
-
-lmpqst.cpp	    main program
-		    it links LAMMPS as a library
-		    it invokes Quest as an executable
-in.lammps	    LAMMPS input script, without the run command
-si_111.in	    Quest input script for an 8-atom Si unit cell
-lmppath.h	    contains path to LAMMPS home directory
-qstexe.h	    contains full pathname to Quest executable
-
-After editing the Makefile, lmppath.h, and qstexe.h to make them
-suitable for your box, type:
-
-g++ -f Makefile.g++
-
-and you should get the lmpqst executable.
-
-NOTE: To run this coupled application, you must of course, have Quest
-built on your system.  It's WWW site is http://dft.sandia.gov/Quest.
-It is not an open-source code, buy you can contact its authors to
-obtain a copy.
-
-You can run lmpqst in serial or parallel as:
-
-% lmpqst Niter in.lammps in.quest
-% mpirun -np 4 lmpqst Niter in.lammps in.quest
-
-where
-
-Niter = # of MD iterations
-in.lammps = LAMMPS input script
-in.quest = Quest input script
-
-The log files are for this run:
-
-% lmpqst 10 in.lammps si_111.in
-
-This application is an example of a coupling where the driver code
-(lmpqst) runs one code (LAMMPS) as an outer code and facilitates it
-calling the other code (Quest) as an inner code.  Specifically, the
-driver (lmpqst) invokes one code (LAMMPS) to perform its timestep
-loop, and grabs information from the other code (Quest) during its
-timestep.  This is done in LAMMPS using the fix external command,
-which makes a "callback" to the driver application (lmpqst), which in
-turn invokes Quest with new atom coordinates, lets Quest compute
-forces, and returns those forces to the LAMMPS fix external.
-
-The driver code launches LAMMPS in parallel.  But Quest is only run on
-a single processor.  It would be possible to change this by using a
-parallel build of Quest.
-
-Since Quest does not currently have a library interface, the driver
-code interfaces with Quest via input and output files.
-
-Note that essentially 100% of the run time for this coupled
-application is spent in Quest, as the quantum calculation of forces
-dominates the calculation.
-
-You can look at the log files in the directory to see sample LAMMPS
-output for this simulation.  Dump files produced by LAMMPS are stored
-as dump.md.
diff --git a/couple/lammps_quest/in.lammps b/couple/lammps_quest/in.lammps
deleted file mode 100644
index c8d7faad6f..0000000000
--- a/couple/lammps_quest/in.lammps
+++ /dev/null
@@ -1,20 +0,0 @@
-# LAMMPS input for coupling MD/Quantum
-
-units		metal
-dimension	3
-atom_style	atomic
-atom_modify	sort 0 0.0
-
-lattice		diamond 5.43
-region		box block 0 1 0 1 0 1
-create_box	1 box
-create_atoms	1 box
-mass		1 28.08
-
-velocity	all create 300.0 87293 loop geom
-
-fix		1 all nve
-fix		2 all external
-
-dump		1 all custom 1 dump.md id type x y z fx fy fz
-thermo		1
diff --git a/couple/lammps_quest/lmppath.h b/couple/lammps_quest/lmppath.h
deleted file mode 100644
index 73f304abce..0000000000
--- a/couple/lammps_quest/lmppath.h
+++ /dev/null
@@ -1 +0,0 @@
-#define LMPPATH /home/sjplimp/lammps 
diff --git a/couple/lammps_quest/lmpqst.cpp b/couple/lammps_quest/lmpqst.cpp
deleted file mode 100644
index 661d8c04cd..0000000000
--- a/couple/lammps_quest/lmpqst.cpp
+++ /dev/null
@@ -1,262 +0,0 @@
-// lmpqst = umbrella driver to couple LAMMPS + Quest
-//          for MD using quantum forces
-
-// Syntax: lmpqst Niter in.lammps in.quest
-//         Niter = # of MD iterations
-//         in.lammps = LAMMPS input script
-//         in.quest = Quest input script
-
-#include "mpi.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-
-#include "many2one.h"
-#include "one2many.h"
-#include "files.h"
-#include "memory.h"
-#include "error.h"
-
-#define QUOTE_(x) #x
-#define QUOTE(x) QUOTE_(x)
-
-#include "lmppath.h"
-#include QUOTE(LMPPATH/src/lammps.h)
-#include QUOTE(LMPPATH/src/library.h)
-#include QUOTE(LMPPATH/src/input.h)
-#include QUOTE(LMPPATH/src/modify.h)
-#include QUOTE(LMPPATH/src/fix.h)
-#include QUOTE(LMPPATH/src/fix_external.h)
-
-#include "qstexe.h"
-
-using namespace LAMMPS_NS;
-
-#define ANGSTROM_per_BOHR 0.529
-#define EV_per_RYDBERG 13.6056923
-
-void quest_callback(void *, int, int, int *, double **, double **);
-
-struct Info {
-  int me;
-  Memory *memory;
-  LAMMPS *lmp;
-  char *quest_input;
-};
-
-/* ---------------------------------------------------------------------- */
-
-int main(int narg, char **arg)
-{
-  int n;
-  char str[128];
-
-  // setup MPI
-
-  MPI_Init(&narg,&arg);
-  MPI_Comm comm = MPI_COMM_WORLD;
-
-  int me,nprocs;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-
-  Memory *memory = new Memory(comm);
-  Error *error = new Error(comm);
-
-  // command-line args
-
-  if (narg != 4) error->all("Syntax: lmpqst Niter in.lammps in.quest");
-
-  int niter = atoi(arg[1]);
-  n = strlen(arg[2]) + 1;
-  char *lammps_input = new char[n];
-  strcpy(lammps_input,arg[2]);
-  n = strlen(arg[3]) + 1;
-  char *quest_input = new char[n];
-  strcpy(quest_input,arg[3]);
-
-  // instantiate LAMMPS
-
-  LAMMPS *lmp = new LAMMPS(0,NULL,MPI_COMM_WORLD);
-
-  // create simulation in LAMMPS from in.lammps
-
-  lmp->input->file(lammps_input);
-
-  // make info avaiable to callback function
-
-  Info info;
-  info.me = me;
-  info.memory = memory;
-  info.lmp = lmp;
-  info.quest_input = quest_input;
-
-  // set callback to Quest inside fix external
-
-  int ifix = lmp->modify->find_fix("2");
-  FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
-  fix->set_callback(quest_callback,&info);
-
-  // run LAMMPS for Niter
-  // each time it needs forces, it will invoke quest_callback
-
-  sprintf(str,"run %d",niter);
-  lmp->input->one(str);
-
-  // clean up
-
-  delete lmp;
-
-  delete memory;
-  delete error;
-
-  delete [] lammps_input;
-  delete [] quest_input;
-
-  MPI_Finalize();
-}
-
-/* ----------------------------------------------------------------------
-   callback to Quest with atom IDs and coords from each proc
-   invoke Quest to compute forces, load them into f for LAMMPS to use
-   f can be NULL if proc owns no atoms
-------------------------------------------------------------------------- */
-
-void quest_callback(void *ptr, int ntimestep, int nlocal,
-		    int *id, double **x, double **f)
-{
-  int i,j;
-  char str[128];
-
-  Info *info = (Info *) ptr;
-
-  // boxlines = LAMMPS box size converted into Quest lattice vectors
-
-  char **boxlines = NULL;
-  if (info->me == 0) {
-    boxlines = new char*[3];
-    for (i = 0; i < 3; i++) boxlines[i] = new char[128];
-  }
-
-  double boxxlo = *((double *) lammps_extract_global(info->lmp,"boxxlo"));
-  double boxxhi = *((double *) lammps_extract_global(info->lmp,"boxxhi"));
-  double boxylo = *((double *) lammps_extract_global(info->lmp,"boxylo"));
-  double boxyhi = *((double *) lammps_extract_global(info->lmp,"boxyhi"));
-  double boxzlo = *((double *) lammps_extract_global(info->lmp,"boxzlo"));
-  double boxzhi = *((double *) lammps_extract_global(info->lmp,"boxzhi"));
-
-  double xprd = (boxxhi-boxxlo)/ANGSTROM_per_BOHR;
-  double yprd = (boxyhi-boxylo)/ANGSTROM_per_BOHR;
-  double zprd = (boxzhi-boxzlo)/ANGSTROM_per_BOHR;
-
-  if (info->me == 0) {
-    sprintf(boxlines[0],"%g %g %g\n",xprd,0.0,0.0);
-    sprintf(boxlines[1],"%g %g %g\n",0.0,yprd,0.0);
-    sprintf(boxlines[2],"%g %g %g\n",0.0,0.0,zprd);
-  }
-
-  // xlines = x for atoms on each proc converted to text lines
-  // xlines is suitable for insertion into Quest input file
-  // convert LAMMPS Angstroms to Quest bohr
-  
-  int natoms;
-  MPI_Allreduce(&nlocal,&natoms,1,MPI_INT,MPI_SUM,MPI_COMM_WORLD);
-
-  Many2One *lmp2qst = new Many2One(MPI_COMM_WORLD);
-  lmp2qst->setup(nlocal,id,natoms);
-
-  char **xlines = NULL;
-  double **xquest = NULL;
-  if (info->me == 0) {
-    xquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:xquest");
-    xlines = new char*[natoms];
-    for (i = 0; i < natoms; i++) xlines[i] = new char[128];
-  }
-
-  if (info->me == 0) lmp2qst->gather(&x[0][0],3,&xquest[0][0]);
-  else lmp2qst->gather(&x[0][0],3,NULL);
-
-  if (info->me == 0) {
-    for (i = 0; i < natoms; i++) {
-      xquest[i][0] /= ANGSTROM_per_BOHR;
-      xquest[i][1] /= ANGSTROM_per_BOHR;
-      xquest[i][2] /= ANGSTROM_per_BOHR;
-    }
-    for (i = 0; i < natoms; i++) {
-      sprintf(xlines[i],"%d %d %g %g %g\n",i+1,1,
-	      xquest[i][0],xquest[i][1],xquest[i][2]);
-    }
-  }
-
-  // one-processor tasks:
-  // whack all lcao.* files
-  // cp quest_input to lcao.in
-  // replace atom coords section of lcao.in with new atom coords
-  // run Quest on one proc, save screen output to file
-  // flines = atom forces extracted from Quest screen file
-  // fquest = atom forces
-  // convert Quest Ryd/bohr to LAMMPS eV/Angstrom
-  
-  char **flines = NULL;
-  double **fquest = NULL;
-  if (info->me == 0) {
-    fquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:fquest");
-    flines = new char*[natoms];
-    for (i = 0; i < natoms; i++) flines[i] = new char[128];
-  }
-
-  if (info->me == 0) {
-    system("rm lcao.*");
-    sprintf(str,"cp %s lcao.in",info->quest_input);
-    system(str);
-    sprintf(str,"cp %s lcao.x",QUOTE(QUEST));
-    system(str);
-    replace("lcao.in","primitive lattice vectors",3,boxlines);
-    replace("lcao.in","atom, type, position vector",natoms,xlines);
-    system("lcao.x > lcao.screen");
-    extract("lcao.screen","atom       x force          "
-	    "y force          z force",natoms,flines);
-    
-    int itmp;
-    for (i = 0; i < natoms; i++)
-      sscanf(flines[i],"%d %lg %lg %lg",&itmp,
-	     &fquest[i][0],&fquest[i][1],&fquest[i][2]);
-
-    for (i = 0; i < natoms; i++) {
-      fquest[i][0] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
-      fquest[i][1] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
-      fquest[i][2] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
-    }
-  }
-
-  // convert fquest on one proc into f for atoms on each proc
-
-  One2Many *qst2lmp = new One2Many(MPI_COMM_WORLD);
-  qst2lmp->setup(natoms,nlocal,id);
-  double *fvec = NULL;
-  if (f) fvec = &f[0][0];
-  if (info->me == 0) qst2lmp->scatter(&fquest[0][0],3,fvec);
-  else qst2lmp->scatter(NULL,3,fvec);
-
-  // clean up
-  // some data only exists on proc 0
-
-  delete lmp2qst;
-  delete qst2lmp;
-
-  info->memory->destroy_2d_double_array(xquest);
-  info->memory->destroy_2d_double_array(fquest);
-
-  if (boxlines) {
-    for (i = 0; i < 3; i++) delete [] boxlines[i];
-    delete [] boxlines;
-  }
-  if (xlines) {
-    for (i = 0; i < natoms; i++) delete [] xlines[i];
-    delete [] xlines;
-  }
-  if (flines) {
-    for (i = 0; i < natoms; i++) delete [] flines[i];
-    delete [] flines;
-  }
-}
diff --git a/couple/lammps_quest/log.lammps.1 b/couple/lammps_quest/log.lammps.1
deleted file mode 100644
index 71e4ac56fc..0000000000
--- a/couple/lammps_quest/log.lammps.1
+++ /dev/null
@@ -1,58 +0,0 @@
-LAMMPS (20 Sep 2010)
-# LAMMPS input for coupling MD/Quantum
-
-units		metal
-dimension	3
-atom_style	atomic
-atom_modify	sort 0 0.0
-
-lattice		diamond 5.43
-Lattice spacing in x,y,z = 5.43 5.43 5.43
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
-  1 by 1 by 1 processor grid
-create_atoms	1 box
-Created 8 atoms
-mass		1 28.08
-
-velocity	all create 300.0 87293 loop geom
-
-fix		1 all nve
-fix		2 all external
-
-dump		1 all custom 1 dump.md id type x y z fx fy fz
-thermo		1
-run 10
-Memory usage per processor = 1.25982 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          300            0            0    0.2714463    1810.9378 
-       1    298.22165            0            0   0.26983722    1800.2029 
-       2     293.2839            0            0   0.26536943    1770.3964 
-       3    286.18537            0            0   0.25894654    1727.5464 
-       4    277.61576            0            0   0.25119258    1675.8163 
-       5     267.3325            0            0   0.24188807    1613.7418 
-       6    254.94702            0            0   0.23068142    1538.9774 
-       7    240.91176            0            0   0.21798202    1454.2541 
-       8    226.27996            0            0   0.20474287    1365.9298 
-       9     212.1059            0            0   0.19191788    1280.3687 
-      10    199.27609            0            0   0.18030919     1202.922 
-Loop time of 80.663 on 1 procs for 10 steps with 8 atoms
-
-Pair  time (%) = 0 (0)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 4.91142e-05 (6.08882e-05)
-Outpt time (%) = 0.00111485 (0.0013821)
-Other time (%) = 80.6618 (99.9986)
-
-Nlocal:    8 ave 8 max 8 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    10 ave 10 max 10 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 0
-Ave neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
diff --git a/couple/lammps_quest/log.lammps.4 b/couple/lammps_quest/log.lammps.4
deleted file mode 100644
index 350878f60e..0000000000
--- a/couple/lammps_quest/log.lammps.4
+++ /dev/null
@@ -1,58 +0,0 @@
-LAMMPS (20 Sep 2010)
-# LAMMPS input for coupling MD/Quantum
-
-units		metal
-dimension	3
-atom_style	atomic
-atom_modify	sort 0 0.0
-
-lattice		diamond 5.43
-Lattice spacing in x,y,z = 5.43 5.43 5.43
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
-  1 by 2 by 2 processor grid
-create_atoms	1 box
-Created 8 atoms
-mass		1 28.08
-
-velocity	all create 300.0 87293 loop geom
-
-fix		1 all nve
-fix		2 all external
-
-dump		1 all custom 1 dump.md id type x y z fx fy fz
-thermo		1
-run 10
-Memory usage per processor = 1.25928 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          300            0            0    0.2714463    1810.9378 
-       1    298.22166            0            0   0.26983722    1800.2029 
-       2    293.28391            0            0   0.26536944    1770.3964 
-       3    286.18538            0            0   0.25894655    1727.5464 
-       4    277.61578            0            0   0.25119259    1675.8164 
-       5    267.33252            0            0   0.24188809    1613.7419 
-       6    254.94703            0            0   0.23068143    1538.9774 
-       7    240.91175            0            0   0.21798202     1454.254 
-       8    226.27997            0            0   0.20474287    1365.9299 
-       9    212.10594            0            0   0.19191791    1280.3689 
-      10    199.27613            0            0   0.18030923    1202.9223 
-Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms
-
-Pair  time (%) = 0 (0)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000365376 (0.000457718)
-Outpt time (%) = 0.00169969 (0.00212925)
-Other time (%) = 79.8236 (99.9974)
-
-Nlocal:    2 ave 2 max 2 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    5 ave 5 max 5 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 0
-Ave neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
diff --git a/couple/lammps_quest/qstexe.h b/couple/lammps_quest/qstexe.h
deleted file mode 100644
index 19d49bd7d9..0000000000
--- a/couple/lammps_quest/qstexe.h
+++ /dev/null
@@ -1 +0,0 @@
-#define QUEST /home/sjplimp/csrf/quest/src/lcao.x 
diff --git a/couple/lammps_quest/si_111.in b/couple/lammps_quest/si_111.in
deleted file mode 100644
index 7c7eedfa48..0000000000
--- a/couple/lammps_quest/si_111.in
+++ /dev/null
@@ -1,161 +0,0 @@
-do setup
-do iters
-do force
-no relax
-setup data
-title
-Si 1x1x1 unit cell
-functional
-PBE
-dimensions of system (0=cluster ... 3=bulk)
-3
-primitive lattice vectors
-10.261212 0.000000 0.000000
-0.000000 10.261212 0.000000
-0.000000 0.000000 10.261212
-grid dimensions
-10 10 10
-atom types
-1
-type number, label:
- 1 Si_pbe
-notes5
- Originally constructed by Peter A. Schultz, 12Apr01
- potential generated by new Hamann program PUNSLDX
- Cite use with: D.R. Hamann, unpublished.
- Potential: "standard" setting out to l=2
- Basis: amended Jun05 for better (2d/1d not 1d/1d) d-function
-effective nuclear charge (s2p2 to 10.0)
-  4.00000000d+00
-pseudopotentials: Lmax, and effective gaussian range
-  2   0.86000000d+00
-functional type used in generating potential:
-PBE
-radial mesh: number of points for local and non-local pot integrals
-  80  67
-mesh points for nuclear potential;  ham2dh
-     0.02500000  0.02696978  0.02909477  0.03138719  0.03386023  0.03652812
-     0.03940622  0.04251109  0.04586060  0.04947402  0.05337215  0.05757741
-     0.06211402  0.06700807  0.07228773  0.07798338  0.08412779  0.09075634
-     0.09790716  0.10562140  0.11394345  0.12292121  0.13260635  0.14305458
-     0.15432605  0.16648562  0.17960325  0.19375443  0.20902061  0.22548964
-     0.24325628  0.26242278  0.28309943  0.30540522  0.32946852  0.35542780
-     0.38343245  0.41364362  0.44623518  0.48139466  0.51932441  0.56024270
-     0.60438500  0.65200533  0.70337773  0.75879783  0.81858456  0.88308197
-     0.95266121  1.02772271  1.10869840  1.19605428  1.29029305  1.39195702
-     1.50163124  1.61994684  1.74758469  1.88527930  2.03382306  2.19407079
-     2.36694466  2.55343950  2.75462852  2.97166951  3.20581145  3.45840177
-     3.73089402  4.02485632  4.34198031  4.68409093  5.05315693  5.45130215
-     5.88081777  6.34417553  6.84404189  7.38329340  7.96503329  8.59260927
-     9.26963282 10.00000000
-radwts: weights for radial points
-     0.00189603  0.00204542  0.00220659  0.00238045  0.00256800  0.00277034
-     0.00298862  0.00322410  0.00347813  0.00375218  0.00404781  0.00436675
-     0.00471081  0.00508198  0.00548240  0.00591436  0.00638036  0.00688308
-     0.00742541  0.00801047  0.00864162  0.00932251  0.01005704  0.01084945
-     0.01170429  0.01262649  0.01362135  0.01469459  0.01585240  0.01710143
-     0.01844888  0.01990249  0.02147064  0.02316234  0.02498733  0.02695611
-     0.02908002  0.03137128  0.03384307  0.03650961  0.03938625  0.04248955
-     0.04583736  0.04944895  0.05334510  0.05754823  0.06208254  0.06697411
-     0.07225109  0.07794385  0.08408515  0.09071034  0.09785753  0.10556786
-     0.11388570  0.12285891  0.13253914  0.14298208  0.15424783  0.16640123
-     0.17951222  0.19365623  0.20891467  0.22537535  0.24313298  0.26228977
-     0.28295594  0.30525043  0.32930153  0.35524766  0.38323811  0.41343397
-     0.44600900  0.48115067  0.51906119  0.55995874  0.60407867  0.65167486
-     0.70302122  0.75841323
-non-local potential: l,potential*integration weight
- 0   0.62022930  0.62128855  0.62243016  0.62366033  0.62498568  0.62641328
-     0.62795061  0.62960563  0.63138673  0.63330275  0.63536294  0.63757692
-     0.63995464  0.64250630  0.64524218  0.64817253  0.65130735  0.65465605
-     0.65822713  0.66202767  0.66606269  0.67033437  0.67484108  0.67957602
-     0.68452576  0.68966817  0.69497006  0.70038419  0.70584566  0.71126756
-     0.71653578  0.72150290  0.72598113  0.72973436  0.73246932  0.73382636
-     0.73337030  0.73058243  0.72485505  0.71549107  0.70171167  0.68267654
-     0.65752236  0.62542611  0.58570073  0.53792896  0.48213811  0.41900888
-     0.35009536  0.27800640  0.20646172  0.14009458  0.08384960  0.04186877
-     0.01596164  0.00423035  0.00115036  0.00066636  0.00047879  0.00029939
-     0.00016329  0.00007995  0.00003517  0.00001362  0.00000445  0.00000111
-     0.00000016  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-     0.00000000  0.00000000
-non-local potential: l,potential*integration weight
- 1   0.59551624  0.59463303  0.59368033  0.59265268  0.59154422  0.59034862
-     0.58905906  0.58766819  0.58616811  0.58455033  0.58280567  0.58092430
-     0.57889565  0.57670833  0.57435015  0.57180802  0.56906791  0.56611482
-     0.56293268  0.55950435  0.55581158  0.55183493  0.54755377  0.54294628
-     0.53798942  0.53265896  0.52692951  0.52077458  0.51416671  0.50707751
-     0.49947790  0.49133817  0.48262822  0.47331766  0.46337588  0.45277197
-     0.44147437  0.42945016  0.41666374  0.40307468  0.38863443  0.37328165
-     0.35693601  0.33949042  0.32080256  0.30068740  0.27891443  0.25521609
-     0.22931791  0.20100526  0.17024474  0.13737521  0.10336405  0.07007167
-     0.04035673  0.01767907  0.00470635  0.00076638  0.00047880  0.00029939
-     0.00016329  0.00007995  0.00003517  0.00001362  0.00000445  0.00000111
-     0.00000016  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-     0.00000000  0.00000000
-non-local potential: l,potential*integration weight
- 2   0.56305372  0.55961728  0.55591134  0.55191498  0.54760572  0.54295941
-     0.53795013  0.53255008  0.52672947  0.52045641  0.51369682  0.50641433
-     0.49857022  0.49012333  0.48103004  0.47124429  0.46071759  0.44939919
-     0.43723624  0.42417413  0.41015690  0.39512792  0.37903070  0.36181001
-     0.34341340  0.32379300  0.30290805  0.28072780  0.25723539  0.23243242
-     0.20634465  0.17902876  0.15058041  0.12114359  0.09092117  0.06018665
-     0.02929636 -0.00129833 -0.03104046 -0.05926034 -0.08517498 -0.10789810
-    -0.12646610 -0.13988656 -0.14721657 -0.14767751 -0.14080976 -0.12666296
-    -0.10600305 -0.08049270 -0.05276798 -0.02629475 -0.00486427  0.00837657
-     0.01228139  0.00892332  0.00342796  0.00074936  0.00047880  0.00029939
-     0.00016329  0.00007995  0.00003517  0.00001362  0.00000445  0.00000111
-     0.00000016  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-     0.00000000  0.00000000
-number of radial functions  **** Si PBE Ham-II basis 20Feb01-PAS ****
- 5
-angular momentum, number of alphas
- 0  4
-alphas - s - 4s/2/4s407 (bulk Si dzp Eopt+reopt c1)
-  0.10460000d+00  0.27226300d+00  1.30050800d+00  2.60103000d+00
-wave function coefficients
-  0.20995300d+00  0.55978200d+00 -0.99128200d+00  0.33487100d+00
-angular momentum, number of alphas
- 1  3
-alphas - p - 3p/2/3p492 (bulk Si dzp Eopt + reopt c1)
-  0.09424100d+00  0.31767900d+00  1.56114500d+00
-wave function coefficients
-  0.06761600d+00  0.31821200d+00 -0.06638300d+00
-angular momentum, number of alphas
- 0  1
-alphas - s - second zeta s polarization
-  0.10460000d+00
-wave function coefficients
-  1.00000000d+00
-angular momentum, number of alphas
- 1  1
-alphas - p - second zeta p polarization
-  0.09424100d+00
-wave function coefficients
-  1.00000000d+00
-angular momentum, number of alphas
- 2  2
-alphas - d - angular polarization (dzp Eopt)
-  0.32000000d+00  1.40000000d+00
-wave function coefficients
-  0.31557000d+00  1.00000000d+00
-shell occupancies for this silicon, Si: s(2.00)p(2.00)
-     2.00000000  2.00000000  0.00000000  0.00000000  0.00000000  0.00000000
-end atom file
-number of atoms in unit cell
-8
-atom, type, position vector
-1 1   0.0000000000   0.0000000000   0.0000000000
-2 1   5.1306060590   5.1306060590   0.0000000000
-3 1   5.1306060590   0.0000000000   5.1306060590
-4 1   0.0000000000   5.1306060590   5.1306060590
-5 1   2.5653030295   2.5653030295   2.5653030295
-6 1   7.6959090885   7.6959090885   2.5653030295
-7 1   7.6959090885   2.5653030295   7.6959090885
-8 1   2.5653030295   7.6959090885   7.6959090885
-kgrid
-0 0 0
-end setup phase data
-run phase input data
-end of run phase data
diff --git a/couple/lammps_spparks/Makefile.g++ b/couple/lammps_spparks/Makefile.g++
deleted file mode 100644
index df90a14e4a..0000000000
--- a/couple/lammps_spparks/Makefile.g++
+++ /dev/null
@@ -1,48 +0,0 @@
-# Makefile for grain growth via LAMMPS <-> SPPARKS coupling
-
-SHELL = /bin/sh
-
-# System-specific settings
-
-LAMMPS =	/home/sjplimp/lammps
-SPPARKS =	/home/sjplimp/spparks
-
-CC =		g++
-CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK -I../library
-DEPFLAGS =	-M
-LINK =		g++
-LINKFLAGS =	-g -O -L../library -L${LAMMPS}/src -L${SPPARKS}/src
-USRLIB =	-lcouple -llmp_g++ -lspk_g++ 
-SYSLIB =	-lfftw -lmpich -lpthread
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SIZE =		size
-
-# Files
-
-EXE = 	lmpspk
-SRC =	$(wildcard *.cpp)
-INC =	$(wildcard *.h)
-OBJ = 	$(SRC:.cpp=.o)
-
-# Targets
-
-lmpspk:	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-clean:
-	rm $(EXE) *.o
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-include $(DEPENDS)
diff --git a/couple/lammps_spparks/README b/couple/lammps_spparks/README
deleted file mode 100644
index 239a8042e3..0000000000
--- a/couple/lammps_spparks/README
+++ /dev/null
@@ -1,71 +0,0 @@
-This directory has an application that models grain growth in the
-presence of strain.  The grain growth is simulated by a Potts model in
-a kinetic Monte Carlo code SPPARKS.  Clusters of like spins on a
-lattice represent grains.  The Hamiltonian for the energy due of a
-collection of spins includes a strain term and is described on this
-page in the SPPARKS documentation:
-
-http://www.sandia.gov/~sjplimp/spparks/doc/app_potts_strain.html.
-
-The strain is computed by LAMMPS as a particle displacement where
-pairs of atoms across a grain boundary are of different types and thus
-push off from each other due to a Lennard-Jones sigma between
-particles of different types that is larger than the sigma between
-particles of the same type (interior to grains).
-
-lmpspk.cpp	    main program
-		    it links LAMMPS and SPPARKS as libraries
-in.spparks	    SPPARKS input script, without the run command
-lmppath.h	    contains path to LAMMPS home directory
-spkpath.h	    contains path to SPPARKS home directory
-
-After editing the Makefile, lmppath.h, and spkpath.h to make them
-suitable for your box, type:
-
-g++ -f Makefile.g++
-
-and you should get the lmpspk executable.
-
-NOTE: To build and run this coupled application, you must of course,
-have SPPARKS built on your system.  It's WWW site is
-http://www.sandia.gov/~sjplimp/spparks.html.  It is an open-source
-code, written by two of the LAMMPS authors.
-
-You can run lmpspk in serial or parallel as:
-
-% lmpspk Niter Ndelta Sfactor in.spparks
-% mpirun -np 4 lmpspk Niter Ndelta Sfactor in.spparks
-
-where
-
-Niter = # of outer iterations
-Ndelta = time to run MC in each iteration
-Sfactor = multiplier on strain effect
-in.spparks = SPPARKS input script
-
-The log files are for this run:
-
-% lmpspk 20 10.0 1 in.spparks
-
-This application is an example of a coupling where the driver code
-(lmpspk) alternates back and forth between the 2 applications (LAMMPS
-and SPPARKS).  Each outer timestep in the driver code, the following
-tasks are performed.  One code (SPPARKS) is invoked for a few Monte
-Carlo steps.  Some of its output (spin state) is passed to the other
-code (LAMMPS) as input (atom type).  The the other code (LAMMPS) is
-invoked for a few timesteps.  Some of its output (atom coords) is
-massaged to become an input (per-atom strain) for the original code
-(SPPARKS).
-
-The driver code launches both SPPARKS and LAMMPS in parallel and they
-both decompose their spatial domains in the same manner.  The datums
-in SPPARKS (lattice sites) are the same as the datums in LAMMPS
-(coarse-grained particles).  If this were not the case, more
-sophisticated inter-code communication could be performed.
-
-You can look at the log files in the directory to see sample LAMMPS
-and SPPARKS output for this simulation.  Dump files produced by the
-run are stored as dump.mc and dump.md.  The image*.png files show
-snapshots from both the LAMMPS and SPPARKS output.  Note that the
-in.lammps and data.lammps files are not inputs; they are generated by
-the lmpspk driver.
diff --git a/couple/lammps_spparks/image.lammps.1.png b/couple/lammps_spparks/image.lammps.1.png
deleted file mode 100644
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diff --git a/couple/lammps_spparks/in.spparks b/couple/lammps_spparks/in.spparks
deleted file mode 100644
index c2bb5b74b2..0000000000
--- a/couple/lammps_spparks/in.spparks
+++ /dev/null
@@ -1,23 +0,0 @@
-# SPPARKS input for coupling MD/MC
-
-seed		 56789
-
-app_style	 potts/strain 100
-
-dimension	 2
-lattice		 sq/8n 1.0
-region		 box block 0 50 0 50 -0.5 0.5
-create_box	 box
-create_sites	 box
-set		 site range 1 100
-set		 d1 value 0.0
-
-sector		 yes
-solve_style      tree
-
-diag_style       energy
-
-temperature	 1.0
-
-stats            10.0
-dump             1 10.0 dump.mc
diff --git a/couple/lammps_spparks/lmppath.h b/couple/lammps_spparks/lmppath.h
deleted file mode 100644
index 73f304abce..0000000000
--- a/couple/lammps_spparks/lmppath.h
+++ /dev/null
@@ -1 +0,0 @@
-#define LMPPATH /home/sjplimp/lammps 
diff --git a/couple/lammps_spparks/lmpspk.cpp b/couple/lammps_spparks/lmpspk.cpp
deleted file mode 100644
index da6d252369..0000000000
--- a/couple/lammps_spparks/lmpspk.cpp
+++ /dev/null
@@ -1,223 +0,0 @@
-// lmpspk = umbrella driver to couple LAMMPS + SPPARKS
-//          for a strain-induced grain growth model
-
-// Syntax: lmpspk Niter Ndelta Sfactor in.spparks
-//         Niter = # of outer iterations
-//         Ndelta = time to run MC in each iteration
-//         Sfactor = multiplier on strain effect
-//         in.spparks = SPPARKS input script
-
-#include "mpi.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-
-#include "lammps_data_write.h"
-#include "many2many.h"
-#include "memory.h"
-#include "error.h"
-
-#define QUOTE_(x) #x
-#define QUOTE(x) QUOTE_(x)
-
-#include "spkpath.h"
-#include QUOTE(SPKPATH/src/spparks.h)
-#include QUOTE(SPKPATH/src/library.h)
-#include QUOTE(SPKPATH/src/input.h)
-
-#include "lmppath.h"
-#include QUOTE(LMPPATH/src/lammps.h)
-#include QUOTE(LMPPATH/src/library.h)
-#include QUOTE(LMPPATH/src/input.h)
-#include QUOTE(LMPPATH/src/modify.h)
-#include QUOTE(LMPPATH/src/compute.h)
-
-using namespace SPPARKS_NS;
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-int main(int narg, char **arg)
-{
-  int i,n;
-  char str[128];
-
-  // setup MPI
-
-  MPI_Init(&narg,&arg);
-  MPI_Comm comm = MPI_COMM_WORLD;
-
-  int me,nprocs;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-
-  Memory *memory = new Memory(comm);
-  Error *error = new Error(comm);
-
-  // command-line args
-
-  if (narg != 5) 
-    error->all("Syntax: lmpspk Niter Ndelta Sfactor in.spparks");
-
-  int niter = atoi(arg[1]);
-  double delta = atof(arg[2]);
-  double sfactor = atof(arg[3]);
-  n = strlen(arg[4]) + 1;
-  char *spparks_input = new char[n];
-  strcpy(spparks_input,arg[4]);
-
-  // instantiate LAMMPS and SPPARKS
-
-  SPPARKS *spk = new SPPARKS(0,NULL,MPI_COMM_WORLD);
-  LAMMPS *lmp = new LAMMPS(0,NULL,MPI_COMM_WORLD);
-
-  // create simulation in SPPARKS from in.spparks
-
-  spk->input->file(spparks_input);
-
-  // extract permanent info from SPPARKS
-
-  int dimension,nglobal,nlocal_spparks,nspins;
-  double boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi;
-  int *id_spparks,*spins;
-  double **xyz;
-  double *strain;
-
-  dimension = *((int *) spparks_extract(spk,"dimension"));
-  nglobal = *((int *) spparks_extract(spk,"nglobal"));
-  nlocal_spparks = *((int *) spparks_extract(spk,"nlocal"));
-
-  boxxlo = *((double *) spparks_extract(spk,"boxxlo"));
-  boxxhi = *((double *) spparks_extract(spk,"boxxhi"));
-  boxylo = *((double *) spparks_extract(spk,"boxylo"));
-  boxyhi = *((double *) spparks_extract(spk,"boxyhi"));
-  if (dimension == 3) {
-    boxzlo = *((double *) spparks_extract(spk,"boxzlo"));
-    boxzhi = *((double *) spparks_extract(spk,"boxzhi"));
-  } else {
-    boxzlo = -0.5;
-    boxzhi = 0.5;
-  }
-
-  id_spparks = (int *) spparks_extract(spk,"id");
-  spins = (int *) spparks_extract(spk,"site");
-  xyz = (double **) spparks_extract(spk,"xyz");
-
-  nspins = *((int *) spparks_extract(spk,"nspins"));
-  strain = (double *) spparks_extract(spk,"strain");
-
-  // write a LAMMPS input script using SPPARKS params
-
-  if (me == 0) {
-    FILE *fp = fopen("in.lammps","w");
-    if (fp == NULL) error->one("Could not create LAMMPS input script");
-
-    fprintf(fp,"units lj\n");
-    sprintf(str,"dimension %d\n",dimension);
-    fprintf(fp,str);
-    fprintf(fp,"atom_style atomic\n\n");
-    
-    fprintf(fp,"read_data data.lammps\n");
-    fprintf(fp,"mass * 1.0\n\n");
-    
-    fprintf(fp,"pair_style lj/cut 2.5\n");
-    fprintf(fp,"pair_coeff * * 1.0 1.2\n");
-    for (i = 0; i < nspins; i++) {
-      sprintf(str,"pair_coeff %d %d 1.0 1.0\n",i+1,i+1);
-      fprintf(fp,str);
-    }
-    fprintf(fp,"\n");
-
-    fprintf(fp,"compute da all displace/atom\n\n");
-    fprintf(fp,"dump 1 all atom 10 dump.md\n");
-    fprintf(fp,"thermo 1\n");
-
-    fclose(fp);
-  }
-
-  // write a LAMMPS data file using SPPARKS data
-
-  LAMMPSDataWrite *lwd = new LAMMPSDataWrite(MPI_COMM_WORLD);
-  lwd->file("data.lammps");
-  lwd->header("%d atoms",nglobal);
-  lwd->header("%d atom types",nspins);
-  lwd->header("%g %g xlo xhi",boxxlo,boxxhi);
-  lwd->header("%g %g ylo yhi",boxylo,boxyhi);
-  lwd->header("%g %g zlo zhi",boxzlo,boxzhi);
-  lwd->atoms(nlocal_spparks);
-  lwd->atoms(id_spparks);
-  lwd->atoms(spins);
-  lwd->atoms(3,xyz);
-  lwd->execute();
-  delete lwd;
-
-  // create simulation in LAMMPS from created input script
-
-  lmp->input->file("in.lammps");
-
-  // create transfer operators
-
-  Many2Many *spk2lmp = new Many2Many(MPI_COMM_WORLD);
-  Many2Many *lmp2spk = new Many2Many(MPI_COMM_WORLD);
-
-  // timestep loop
-  // run SPPARKS for delta time
-  // use SPPARKS spins to reset LAMMPS atom types
-  // perform LAMMPS minimization
-  // use atom displacements to reset strain values in SPPARKS
-  // realloc displace as necessary since nlocal_lammps may change
-  // re-create both xfers every iteration since LAMMPS may migrate atoms
-
-  int nmax = 0;
-  double *displace = NULL;
-  
-  int nlocal_lammps;
-  int *id_lammps,*type;
-  double **displace_lammps;
-
-  for (int iter = 0; iter < niter; iter++) {
-    sprintf(str,"run %g",delta);
-    spk->input->one(str);
-
-    nlocal_lammps = *((int *) lammps_extract_global(lmp,"nlocal"));
-    id_lammps = (int *) lammps_extract_atom(lmp,"id");
-    type = (int *) lammps_extract_atom(lmp,"type");
-
-    spk2lmp->setup(nlocal_spparks,id_spparks,nlocal_lammps,id_lammps);
-    spk2lmp->exchange(spins,type);
-
-    lmp->input->one("minimize 0.001 0.001 10 1000");
-
-    nlocal_lammps = *((int *) lammps_extract_global(lmp,"nlocal"));
-    id_lammps = (int *) lammps_extract_atom(lmp,"id");
-    displace_lammps = (double **) lammps_extract_compute(lmp,"da",1,2);
-
-    if (nlocal_lammps > nmax) {
-      memory->sfree(displace);
-      nmax = nlocal_lammps;
-      displace = (double *) 
-	memory->smalloc(nmax*sizeof(double),"lmpspk:displace");
-    }
-
-    for (i = 0; i < nlocal_lammps; i++)
-      displace[i] = sfactor*displace_lammps[i][3];
-
-    lmp2spk->setup(nlocal_lammps,id_lammps,nlocal_spparks,id_spparks);
-    lmp2spk->exchange(displace,strain);
-  }
-
-  memory->sfree(displace);
-
-  // clean up
-
-  delete spk2lmp;
-  delete lmp2spk;
-  delete spk;
-  delete lmp;
-
-  delete [] spparks_input;
-  delete memory;
-  delete error;
-
-  MPI_Finalize();
-}
diff --git a/couple/lammps_spparks/log.lammps.1 b/couple/lammps_spparks/log.lammps.1
deleted file mode 100644
index ea0a2621a7..0000000000
--- a/couple/lammps_spparks/log.lammps.1
+++ /dev/null
@@ -1,978 +0,0 @@
-LAMMPS (20 Sep 2010)
-units lj
-dimension 2
-atom_style atomic
-
-read_data data.lammps
-  orthogonal box = (0 0 -0.5) to (50 50 0.5)
-  1 by 1 by 1 processor grid
-  2500 atoms
-mass * 1.0
-
-pair_style lj/cut 2.5
-pair_coeff * * 1.0 1.2
-pair_coeff 1 1 1.0 1.0
-pair_coeff 2 2 1.0 1.0
-pair_coeff 3 3 1.0 1.0
-pair_coeff 4 4 1.0 1.0
-pair_coeff 5 5 1.0 1.0
-pair_coeff 6 6 1.0 1.0
-pair_coeff 7 7 1.0 1.0
-pair_coeff 8 8 1.0 1.0
-pair_coeff 9 9 1.0 1.0
-pair_coeff 10 10 1.0 1.0
-pair_coeff 11 11 1.0 1.0
-pair_coeff 12 12 1.0 1.0
-pair_coeff 13 13 1.0 1.0
-pair_coeff 14 14 1.0 1.0
-pair_coeff 15 15 1.0 1.0
-pair_coeff 16 16 1.0 1.0
-pair_coeff 17 17 1.0 1.0
-pair_coeff 18 18 1.0 1.0
-pair_coeff 19 19 1.0 1.0
-pair_coeff 20 20 1.0 1.0
-pair_coeff 21 21 1.0 1.0
-pair_coeff 22 22 1.0 1.0
-pair_coeff 23 23 1.0 1.0
-pair_coeff 24 24 1.0 1.0
-pair_coeff 25 25 1.0 1.0
-pair_coeff 26 26 1.0 1.0
-pair_coeff 27 27 1.0 1.0
-pair_coeff 28 28 1.0 1.0
-pair_coeff 29 29 1.0 1.0
-pair_coeff 30 30 1.0 1.0
-pair_coeff 31 31 1.0 1.0
-pair_coeff 32 32 1.0 1.0
-pair_coeff 33 33 1.0 1.0
-pair_coeff 34 34 1.0 1.0
-pair_coeff 35 35 1.0 1.0
-pair_coeff 36 36 1.0 1.0
-pair_coeff 37 37 1.0 1.0
-pair_coeff 38 38 1.0 1.0
-pair_coeff 39 39 1.0 1.0
-pair_coeff 40 40 1.0 1.0
-pair_coeff 41 41 1.0 1.0
-pair_coeff 42 42 1.0 1.0
-pair_coeff 43 43 1.0 1.0
-pair_coeff 44 44 1.0 1.0
-pair_coeff 45 45 1.0 1.0
-pair_coeff 46 46 1.0 1.0
-pair_coeff 47 47 1.0 1.0
-pair_coeff 48 48 1.0 1.0
-pair_coeff 49 49 1.0 1.0
-pair_coeff 50 50 1.0 1.0
-pair_coeff 51 51 1.0 1.0
-pair_coeff 52 52 1.0 1.0
-pair_coeff 53 53 1.0 1.0
-pair_coeff 54 54 1.0 1.0
-pair_coeff 55 55 1.0 1.0
-pair_coeff 56 56 1.0 1.0
-pair_coeff 57 57 1.0 1.0
-pair_coeff 58 58 1.0 1.0
-pair_coeff 59 59 1.0 1.0
-pair_coeff 60 60 1.0 1.0
-pair_coeff 61 61 1.0 1.0
-pair_coeff 62 62 1.0 1.0
-pair_coeff 63 63 1.0 1.0
-pair_coeff 64 64 1.0 1.0
-pair_coeff 65 65 1.0 1.0
-pair_coeff 66 66 1.0 1.0
-pair_coeff 67 67 1.0 1.0
-pair_coeff 68 68 1.0 1.0
-pair_coeff 69 69 1.0 1.0
-pair_coeff 70 70 1.0 1.0
-pair_coeff 71 71 1.0 1.0
-pair_coeff 72 72 1.0 1.0
-pair_coeff 73 73 1.0 1.0
-pair_coeff 74 74 1.0 1.0
-pair_coeff 75 75 1.0 1.0
-pair_coeff 76 76 1.0 1.0
-pair_coeff 77 77 1.0 1.0
-pair_coeff 78 78 1.0 1.0
-pair_coeff 79 79 1.0 1.0
-pair_coeff 80 80 1.0 1.0
-pair_coeff 81 81 1.0 1.0
-pair_coeff 82 82 1.0 1.0
-pair_coeff 83 83 1.0 1.0
-pair_coeff 84 84 1.0 1.0
-pair_coeff 85 85 1.0 1.0
-pair_coeff 86 86 1.0 1.0
-pair_coeff 87 87 1.0 1.0
-pair_coeff 88 88 1.0 1.0
-pair_coeff 89 89 1.0 1.0
-pair_coeff 90 90 1.0 1.0
-pair_coeff 91 91 1.0 1.0
-pair_coeff 92 92 1.0 1.0
-pair_coeff 93 93 1.0 1.0
-pair_coeff 94 94 1.0 1.0
-pair_coeff 95 95 1.0 1.0
-pair_coeff 96 96 1.0 1.0
-pair_coeff 97 97 1.0 1.0
-pair_coeff 98 98 1.0 1.0
-pair_coeff 99 99 1.0 1.0
-pair_coeff 100 100 1.0 1.0
-
-compute da all displace/atom
-
-dump 1 all atom 10 dump.md
-thermo 1
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.85036 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0    9.3150455            0    9.3150455    97.103602 
-       1            0    3.0727032            0    3.0727032    56.391395 
-       2            0    2.4831365            0    2.4831365    52.450383 
-       3            0    2.1851987            0    2.1851987    50.430755 
-       4            0    1.9671681            0    1.9671681    48.939108 
-       5            0    1.8292753            0    1.8292753    47.969182 
-       6            0    1.7386325            0    1.7386325    47.341991 
-       7            0    1.6672907            0    1.6672907    46.865385 
-       8            0    1.6046164            0    1.6046164    46.429986 
-       9            0    1.5099314            0    1.5099314    45.748095 
-      10            0    1.4106898            0    1.4106898    45.035856 
-Loop time of 0.035866 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         9.31504545511      1.50993136661      1.41068980202
-  Force two-norm initial, final = 14635.9 857.658
-  Force max component initial, final = 332.921 80.6474
-  Final line search alpha, max atom move = 0.0003705 0.0298798
-  Iterations, force evaluations = 10 17
-
-Pair  time (%) = 0.0250154 (69.7467)
-Neigh time (%) = 0.00361013 (10.0656)
-Comm  time (%) = 0.000285625 (0.796368)
-Outpt time (%) = 0.00396585 (11.0574)
-Other time (%) = 0.00298905 (8.33394)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    526 ave 526 max 526 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27247 ave 27247 max 27247 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 27247
-Ave neighs/atom = 10.8988
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      10            0    12.002101            0    12.002101    114.02687 
-      11            0    5.3220163            0    5.3220163    70.950301 
-      12            0    4.1162407            0    4.1162407    62.953059 
-      13            0    3.2208482            0    3.2208482    56.887942 
-      14            0    2.8397825            0    2.8397825    54.301623 
-      15            0     2.019668            0     2.019668    48.619305 
-      16            0    1.8710381            0    1.8710381    47.601138 
-      17            0    1.5160328            0    1.5160328    45.108872 
-      18            0    1.3630386            0    1.3630386     44.05177 
-      19            0    1.1924745            0    1.1924745    42.849287 
-      20            0    1.0523828            0    1.0523828    41.861394 
-Loop time of 0.0252161 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         12.0021008911       1.1924745171       1.0523827917
-  Force two-norm initial, final = 21524.6 1259.91
-  Force max component initial, final = 1527.37 241.935
-  Final line search alpha, max atom move = 0.000346619 0.0838594
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0147347 (58.4339)
-Neigh time (%) = 0.00360608 (14.3007)
-Comm  time (%) = 0.000231743 (0.919027)
-Outpt time (%) = 0.00401402 (15.9185)
-Other time (%) = 0.00262952 (10.4279)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    528 ave 528 max 528 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27366 ave 27366 max 27366 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 27366
-Ave neighs/atom = 10.9464
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      20            0    10.274114            0    10.274114    102.04597 
-      21            0    4.2587067            0    4.2587067    63.257085 
-      22            0    3.4579606            0    3.4579606    57.918783 
-      23            0    2.6091259            0    2.6091259    52.140871 
-      24            0    2.2414512            0    2.2414512    49.626887 
-      25            0    1.4257571            0    1.4257571    43.928929 
-      26            0    1.2604412            0    1.2604412     42.77986 
-      27            0   0.93381201            0   0.93381201    40.441383 
-      28            0   0.77305388            0   0.77305388    39.333891 
-      29            0   0.66272332            0   0.66272332     38.57176 
-      30            0   0.57357831            0   0.57357831    37.947153 
-Loop time of 0.026665 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         10.2741143789     0.662723315031      0.57357831099
-  Force two-norm initial, final = 20598.4 860.344
-  Force max component initial, final = 1387.12 253.617
-  Final line search alpha, max atom move = 0.00039155 0.0993038
-  Iterations, force evaluations = 10 11
-
-Pair  time (%) = 0.0160739 (60.2811)
-Neigh time (%) = 0.00360513 (13.5201)
-Comm  time (%) = 0.000238419 (0.894126)
-Outpt time (%) = 0.00400496 (15.0195)
-Other time (%) = 0.00274253 (10.2851)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    533 ave 533 max 533 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27534 ave 27534 max 27534 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 27534
-Ave neighs/atom = 11.0136
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      30            0    8.9362793            0    8.9362793    92.757153 
-      31            0    3.9724633            0    3.9724633      60.7212 
-      32            0    2.6325511            0    2.6325511    51.784932 
-      33            0    1.9937863            0    1.9937863    47.422917 
-      34            0    1.6064073            0    1.6064073    44.757737 
-      35            0    1.1546808            0    1.1546808    41.600404 
-      36            0   0.93474074            0   0.93474074    40.067859 
-      37            0   0.67833269            0   0.67833269    38.264916 
-      38            0   0.51906207            0   0.51906207    37.145018 
-      39            0   0.31997654            0   0.31997654    35.736062 
-      40            0   0.18467885            0   0.18467885    34.785873 
-Loop time of 0.0250409 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         8.93627934206     0.319976542343     0.184678853337
-  Force two-norm initial, final = 18864.2 753.682
-  Force max component initial, final = 1617.71 221.622
-  Final line search alpha, max atom move = 0.000384932 0.0853095
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0145993 (58.302)
-Neigh time (%) = 0.00361705 (14.4446)
-Comm  time (%) = 0.000240088 (0.958783)
-Outpt time (%) = 0.00393724 (15.7233)
-Other time (%) = 0.00264716 (10.5714)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    531 ave 531 max 531 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27582 ave 27582 max 27582 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 27582
-Ave neighs/atom = 11.0328
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      40            0     7.767847            0     7.767847    84.925704 
-      41            0    3.0582618            0    3.0582618    54.426036 
-      42            0    2.3262167            0    2.3262167    49.551755 
-      43            0    1.5424972            0    1.5424972    44.209493 
-      44            0    1.1584069            0    1.1584069    41.573231 
-      45            0   0.64653104            0   0.64653104    37.962296 
-      46            0   0.40723134            0   0.40723134    36.303826 
-      47            0   0.22801463            0   0.22801463    35.027621 
-      48            0  0.083516845            0  0.083516845    34.013608 
-      49            0 0.0031254794            0 0.0031254794     33.45763 
-      50            0 -0.081313313            0 -0.081313313    32.838812 
-Loop time of 0.0265579 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         7.76784700214   0.00312547942455   -0.0813133129634
-  Force two-norm initial, final = 17487.9 1815.23
-  Force max component initial, final = 1273.66 876.61
-  Final line search alpha, max atom move = 0.00073525 0.644528
-  Iterations, force evaluations = 10 11
-
-Pair  time (%) = 0.016026 (60.3437)
-Neigh time (%) = 0.003613 (13.6042)
-Comm  time (%) = 0.000234604 (0.883367)
-Outpt time (%) = 0.00397921 (14.9831)
-Other time (%) = 0.0027051 (10.1857)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    535 ave 535 max 535 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27865 ave 27865 max 27865 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 27865
-Ave neighs/atom = 11.146
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      50            0    7.6174014            0    7.6174014    83.803569 
-      51            0    6.2032266            0    6.2032266    74.797688 
-      52            0    2.5148735            0    2.5148735    50.744231 
-      53            0    1.6582304            0    1.6582304    44.949256 
-      54            0    1.1103519            0    1.1103519    41.160347 
-      55            0   0.69940704            0   0.69940704    38.296984 
-      56            0   0.31006967            0   0.31006967    35.549044 
-      57            0  0.081622161            0  0.081622161    33.934922 
-      58            0 -0.090832662            0 -0.090832662    32.712284 
-      59            0  -0.21786156            0  -0.21786156    31.812246 
-      60            0  -0.32169958            0  -0.32169958    31.078298 
-Loop time of 0.0236218 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-          7.6174013995    -0.217861563426    -0.321699583013
-  Force two-norm initial, final = 21782.8 679.792
-  Force max component initial, final = 8739.6 189.661
-  Final line search alpha, max atom move = 0.000489439 0.0928273
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0145402 (61.5541)
-Neigh time (%) = 0.00240993 (10.2022)
-Comm  time (%) = 0.000175714 (0.743866)
-Outpt time (%) = 0.00391126 (16.5578)
-Other time (%) = 0.0025847 (10.942)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    541 ave 541 max 541 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27986 ave 27986 max 27986 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 27986
-Ave neighs/atom = 11.1944
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      60            0    5.8294051            0    5.8294051    71.780312 
-      61            0    2.2883695            0    2.2883695    48.754944 
-      62            0   0.81882056            0   0.81882056    38.788188 
-      63            0   0.50349389            0   0.50349389    36.603591 
-      64            0   0.13140705            0   0.13140705    33.961812 
-      65            0 -0.085091833            0 -0.085091833    32.438467 
-      66            0  -0.28867774            0  -0.28867774     30.97302 
-      67            0  -0.42572348            0  -0.42572348    30.002898 
-      68            0  -0.52736622            0  -0.52736622    29.258456 
-      69            0  -0.66178936            0  -0.66178936     28.29934 
-      70            0  -0.72324173            0  -0.72324173    27.862878 
-Loop time of 0.0249891 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         5.82940513955    -0.661789361841      -0.7232417307
-  Force two-norm initial, final = 15029.7 727.267
-  Force max component initial, final = 1482.04 154.38
-  Final line search alpha, max atom move = 0.000666311 0.102865
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0145392 (58.1823)
-Neigh time (%) = 0.00362301 (14.4983)
-Comm  time (%) = 0.000231981 (0.928329)
-Outpt time (%) = 0.00396943 (15.8846)
-Other time (%) = 0.00262547 (10.5064)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    552 ave 552 max 552 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28290 ave 28290 max 28290 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28290
-Ave neighs/atom = 11.316
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      70            0    4.9285377            0    4.9285377    65.515598 
-      71            0    1.5586603            0    1.5586603    43.561052 
-      72            0   0.44697741            0   0.44697741    35.981964 
-      73            0  0.069754802            0  0.069754802    33.298965 
-      74            0   -0.2107147            0   -0.2107147    31.327263 
-      75            0  -0.35830772            0  -0.35830772     30.28328 
-      76            0  -0.57195013            0  -0.57195013    28.739001 
-      77            0  -0.68409153            0  -0.68409153    27.931128 
-      78            0  -0.79228314            0  -0.79228314    27.146502 
-      79            0  -0.86504711            0  -0.86504711    26.626848 
-      80            0  -0.91680491            0  -0.91680491    26.257842 
-Loop time of 0.0249 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.92853774479    -0.865047109705    -0.916804912211
-  Force two-norm initial, final = 14034.9 476.228
-  Force max component initial, final = 1270.06 91.1396
-  Final line search alpha, max atom move = 0.00036629 0.0333835
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0144863 (58.1781)
-Neigh time (%) = 0.003613 (14.51)
-Comm  time (%) = 0.000246048 (0.988146)
-Outpt time (%) = 0.00392914 (15.7797)
-Other time (%) = 0.00262547 (10.5441)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    551 ave 551 max 551 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28409 ave 28409 max 28409 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28409
-Ave neighs/atom = 11.3636
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      80            0    4.7702655            0    4.7702655    64.412746 
-      81            0    1.4138967            0    1.4138967    42.494974 
-      82            0   0.39709508            0   0.39709508    35.562808 
-      83            0  0.091357616            0  0.091357616    33.433831 
-      84            0  -0.14995689            0  -0.14995689    31.744545 
-      85            0  -0.34070771            0  -0.34070771    30.384745 
-      86            0  -0.56311713            0  -0.56311713    28.778505 
-      87            0  -0.69122357            0  -0.69122357    27.855817 
-      88            0  -0.77324301            0  -0.77324301    27.264482 
-      89            0  -0.84548243            0  -0.84548243    26.734692 
-      90            0  -0.90609547            0  -0.90609547    26.289732 
-Loop time of 0.0249319 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.77026550795    -0.845482429321    -0.906095466828
-  Force two-norm initial, final = 13429.1 828.371
-  Force max component initial, final = 1191.96 285.981
-  Final line search alpha, max atom move = 0.000318774 0.0911633
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.014478 (58.07)
-Neigh time (%) = 0.00361109 (14.4838)
-Comm  time (%) = 0.000230074 (0.922809)
-Outpt time (%) = 0.00393724 (15.792)
-Other time (%) = 0.00267553 (10.7314)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    557 ave 557 max 557 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28482 ave 28482 max 28482 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28482
-Ave neighs/atom = 11.3928
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      90            0    4.6721167            0    4.6721167    63.632364 
-      91            0    1.6951784            0    1.6951784    44.238331 
-      92            0   0.44841999            0   0.44841999    35.811459 
-      93            0   0.10249086            0   0.10249086    33.388633 
-      94            0  -0.30440803            0  -0.30440803    30.509055 
-      95            0  -0.58377427            0  -0.58377427    28.505707 
-      96            0  -0.79655365            0  -0.79655365    26.960847 
-      97            0  -0.90735594            0  -0.90735594    26.157017 
-      98            0  -0.99343895            0  -0.99343895     25.51798 
-      99            0   -1.0302142            0   -1.0302142    25.251301 
-     100            0   -1.0696142            0   -1.0696142    24.971979 
-Loop time of 0.0263698 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.67211666559     -1.03021419494     -1.06961424119
-  Force two-norm initial, final = 13689.6 576.187
-  Force max component initial, final = 1523.72 245.904
-  Final line search alpha, max atom move = 0.000449346 0.110496
-  Iterations, force evaluations = 10 11
-
-Pair  time (%) = 0.0158815 (60.2262)
-Neigh time (%) = 0.00362802 (13.7582)
-Comm  time (%) = 0.000239134 (0.906847)
-Outpt time (%) = 0.00393391 (14.9182)
-Other time (%) = 0.00268722 (10.1905)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    553 ave 553 max 553 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28522 ave 28522 max 28522 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28522
-Ave neighs/atom = 11.4088
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100            0    4.0553768            0    4.0553768       59.538 
-     101            0   0.97860768            0   0.97860768    39.398542 
-     102            0  0.011581326            0  0.011581326    32.777939 
-     103            0  -0.29467441            0  -0.29467441    30.628112 
-     104            0  -0.49830972            0  -0.49830972    29.178225 
-     105            0   -0.7295283            0   -0.7295283    27.468245 
-     106            0  -0.83934397            0  -0.83934397    26.687019 
-     107            0  -0.90122046            0  -0.90122046    26.263579 
-     108            0  -0.96663619            0  -0.96663619    25.786343 
-     109            0   -1.0417159            0   -1.0417159     25.23983 
-     110            0    -1.122473            0    -1.122473     24.64702 
-Loop time of 0.0294309 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.05537676723     -1.04171594687     -1.12247296867
-  Force two-norm initial, final = 12331.6 860.308
-  Force max component initial, final = 1058.89 313.708
-  Final line search alpha, max atom move = 0.000932331 0.292479
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.0187619 (63.749)
-Neigh time (%) = 0.00360394 (12.2454)
-Comm  time (%) = 0.000266552 (0.905689)
-Outpt time (%) = 0.0039897 (13.5562)
-Other time (%) = 0.00280881 (9.54375)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    550 ave 550 max 550 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28527 ave 28527 max 28527 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28527
-Ave neighs/atom = 11.4108
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     110            0    4.0088675            0    4.0088675    59.056837 
-     111            0    2.2995428            0    2.2995428    47.949107 
-     112            0   0.99828672            0   0.99828672    39.337343 
-     113            0   0.13527687            0   0.13527687    33.474345 
-     114            0  -0.20926445            0  -0.20926445     31.05957 
-     115            0  -0.47575259            0  -0.47575259    29.164559 
-     116            0  -0.67474214            0  -0.67474214    27.723517 
-     117            0   -0.8468153            0   -0.8468153    26.486294 
-     118            0  -0.95515511            0  -0.95515511    25.685323 
-     119            0   -1.0564735            0   -1.0564735    24.951805 
-     120            0   -1.0948823            0   -1.0948823    24.677001 
-Loop time of 0.027849 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.00886751896     -1.05647353137     -1.09488226118
-  Force two-norm initial, final = 12395.7 461.929
-  Force max component initial, final = 2663.69 76.5856
-  Final line search alpha, max atom move = 0.000326804 0.0250284
-  Iterations, force evaluations = 10 12
-
-Pair  time (%) = 0.017323 (62.2035)
-Neigh time (%) = 0.003613 (12.9735)
-Comm  time (%) = 0.000246763 (0.886077)
-Outpt time (%) = 0.0039196 (14.0745)
-Other time (%) = 0.00274658 (9.86242)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    554 ave 554 max 554 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28631 ave 28631 max 28631 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28631
-Ave neighs/atom = 11.4524
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     120            0    3.6078219            0    3.6078219    56.132202 
-     121            0      1.14077            0      1.14077    40.040613 
-     122            0  -0.10482013            0  -0.10482013    31.597603 
-     123            0  -0.42488667            0  -0.42488667    29.333621 
-     124            0  -0.65936545            0  -0.65936545    27.682524 
-     125            0  -0.84075312            0  -0.84075312    26.378534 
-     126            0  -0.96129843            0  -0.96129843    25.497027 
-     127            0   -1.0968129            0   -1.0968129    24.512431 
-     128            0   -1.1694506            0   -1.1694506    23.977989 
-     129            0   -1.2126457            0   -1.2126457    23.660862 
-     130            0   -1.2583205            0   -1.2583205    23.335303 
-Loop time of 0.0279129 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         3.60782185256     -1.21264568701     -1.25832049648
-  Force two-norm initial, final = 12338.7 511.335
-  Force max component initial, final = 1518.5 147.585
-  Final line search alpha, max atom move = 0.000294687 0.0434913
-  Iterations, force evaluations = 10 12
-
-Pair  time (%) = 0.0173075 (62.0056)
-Neigh time (%) = 0.00363278 (13.0147)
-Comm  time (%) = 0.000241041 (0.863549)
-Outpt time (%) = 0.00393629 (14.1021)
-Other time (%) = 0.00279522 (10.0141)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    558 ave 558 max 558 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28611 ave 28611 max 28611 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28611
-Ave neighs/atom = 11.4444
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     130            0    3.1243455            0    3.1243455    52.793945 
-     131            0   0.71565075            0   0.71565075    37.056227 
-     132            0  -0.27217454            0  -0.27217454    30.343304 
-     133            0  -0.61618257            0  -0.61618257    27.874909 
-     134            0   -0.7988002            0   -0.7988002    26.598662 
-     135            0  -0.91256484            0  -0.91256484    25.789333 
-     136            0   -1.0890032            0   -1.0890032    24.463878 
-     137            0   -1.1980686            0   -1.1980686    23.681987 
-     138            0   -1.2567103            0   -1.2567103    23.266253 
-     139            0   -1.3060322            0   -1.3060322    22.899986 
-     140            0    -1.359869            0    -1.359869    22.502063 
-Loop time of 0.0308802 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         3.12434547963     -1.30603224583     -1.35986897103
-  Force two-norm initial, final = 11522.7 423.596
-  Force max component initial, final = 1304.48 166.359
-  Final line search alpha, max atom move = 0.000640699 0.106586
-  Iterations, force evaluations = 10 14
-
-Pair  time (%) = 0.02019 (65.3817)
-Neigh time (%) = 0.00362086 (11.7255)
-Comm  time (%) = 0.000261784 (0.847739)
-Outpt time (%) = 0.00396395 (12.8365)
-Other time (%) = 0.00284362 (9.20855)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    560 ave 560 max 560 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28662 ave 28662 max 28662 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28662
-Ave neighs/atom = 11.4648
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     140            0    2.5370527            0    2.5370527    48.829908 
-     141            0   0.17606803            0   0.17606803    33.286136 
-     142            0  -0.47155579            0  -0.47155579    28.843352 
-     143            0  -0.78220993            0  -0.78220993    26.612272 
-     144            0  -0.99344036            0  -0.99344036    25.130357 
-     145            0   -1.0847272            0   -1.0847272     24.47808 
-     146            0    -1.186227            0    -1.186227    23.697138 
-     147            0   -1.2660315            0   -1.2660315    23.115022 
-     148            0   -1.3035228            0   -1.3035228    22.861414 
-     149            0   -1.3383511            0   -1.3383511    22.607288 
-     150            0   -1.3718092            0   -1.3718092    22.359069 
-Loop time of 0.032371 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.53705265492     -1.33835106775     -1.37180924768
-  Force two-norm initial, final = 10219.1 550.71
-  Force max component initial, final = 936.507 270.239
-  Final line search alpha, max atom move = 0.000417128 0.112724
-  Iterations, force evaluations = 10 15
-
-Pair  time (%) = 0.0216274 (66.811)
-Neigh time (%) = 0.00362229 (11.1899)
-Comm  time (%) = 0.000267029 (0.8249)
-Outpt time (%) = 0.00395203 (12.2085)
-Other time (%) = 0.00290227 (8.96563)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    560 ave 560 max 560 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28716 ave 28716 max 28716 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28716
-Ave neighs/atom = 11.4864
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     150            0    2.6511871            0    2.6511871    49.579345 
-     151            0   0.33433869            0   0.33433869    34.351907 
-     152            0  -0.60798579            0  -0.60798579    27.870213 
-     153            0  -0.90621268            0  -0.90621268     25.71559 
-     154            0   -1.1119344            0   -1.1119344     24.25877 
-     155            0   -1.2040479            0   -1.2040479    23.599805 
-     156            0   -1.2883766            0   -1.2883766    22.946371 
-     157            0   -1.3343075            0   -1.3343075    22.614259 
-     158            0   -1.3847759            0   -1.3847759    22.268602 
-     159            0   -1.4145217            0   -1.4145217    22.049306 
-     160            0   -1.4380243            0   -1.4380243    21.876406 
-Loop time of 0.0337121 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.65118714313     -1.41452169876      -1.4380243142
-  Force two-norm initial, final = 10492.4 416.256
-  Force max component initial, final = 1101.81 185.859
-  Final line search alpha, max atom move = 0.000596367 0.11084
-  Iterations, force evaluations = 10 15
-
-Pair  time (%) = 0.0216587 (64.2459)
-Neigh time (%) = 0.00483203 (14.3332)
-Comm  time (%) = 0.000329733 (0.978083)
-Outpt time (%) = 0.00391579 (11.6154)
-Other time (%) = 0.00297594 (8.8275)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    562 ave 562 max 562 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28825 ave 28825 max 28825 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28825
-Ave neighs/atom = 11.53
-Neighbor list builds = 4
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     160            0     2.445485            0     2.445485    48.062267 
-     161            0   0.13902608            0   0.13902608    32.876214 
-     162            0  -0.75396797            0  -0.75396797    26.718868 
-     163            0   -1.0071611            0   -1.0071611    24.885772 
-     164            0   -1.1819905            0   -1.1819905    23.629123 
-     165            0   -1.2798339            0   -1.2798339    22.901472 
-     166            0   -1.3806808            0   -1.3806808    22.158356 
-     167            0   -1.4560709            0   -1.4560709    21.602465 
-     168            0   -1.5015178            0   -1.5015178    21.265259 
-     169            0   -1.5465541            0   -1.5465541    20.930655 
-     170            0   -1.5820884            0   -1.5820884    20.657365 
-Loop time of 0.023509 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.44548496469     -1.54655408621     -1.58208836572
-  Force two-norm initial, final = 10220.9 661.104
-  Force max component initial, final = 1044.13 354.281
-  Final line search alpha, max atom move = 0.0011882 0.420955
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.014415 (61.317)
-Neigh time (%) = 0.00240922 (10.2481)
-Comm  time (%) = 0.000192642 (0.819439)
-Outpt time (%) = 0.00393844 (16.7529)
-Other time (%) = 0.0025537 (10.8626)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    561 ave 561 max 561 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28706 ave 28706 max 28706 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28706
-Ave neighs/atom = 11.4824
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     170            0    2.5358609            0    2.5358609    48.866435 
-     171            0  0.063716631            0  0.063716631      32.5423 
-     172            0  -0.53442893            0  -0.53442893     28.41204 
-     173            0  -0.80688389            0  -0.80688389    26.509346 
-     174            0   -1.0715541            0   -1.0715541    24.564023 
-     175            0   -1.2254796            0   -1.2254796    23.462464 
-     176            0   -1.3022249            0   -1.3022249    22.903025 
-     177            0   -1.3771632            0   -1.3771632    22.333129 
-     178            0   -1.4452028            0   -1.4452028    21.833035 
-     179            0   -1.4781077            0   -1.4781077    21.596868 
-     180            0   -1.5024534            0   -1.5024534    21.415156 
-Loop time of 0.0293849 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.53586089291     -1.47810766266     -1.50245335744
-  Force two-norm initial, final = 9891.64 448.294
-  Force max component initial, final = 808.125 120.102
-  Final line search alpha, max atom move = 0.00131125 0.157484
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.0187562 (63.8293)
-Neigh time (%) = 0.00361609 (12.306)
-Comm  time (%) = 0.000254869 (0.86735)
-Outpt time (%) = 0.00398111 (13.5482)
-Other time (%) = 0.00277662 (9.44916)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    567 ave 567 max 567 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28775 ave 28775 max 28775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28775
-Ave neighs/atom = 11.51
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     180            0    2.7212223            0    2.7212223    50.026136 
-     181            0    0.2721017            0    0.2721017    33.925894 
-     182            0  -0.42116779            0  -0.42116779    29.157245 
-     183            0  -0.62932201            0  -0.62932201    27.728916 
-     184            0  -0.84115646            0  -0.84115646     26.20046 
-     185            0   -1.0503044            0   -1.0503044    24.685348 
-     186            0   -1.1625169            0   -1.1625169    23.879002 
-     187            0   -1.2479996            0   -1.2479996    23.257233 
-     188            0    -1.359242            0    -1.359242    22.442562 
-     189            0   -1.4157422            0   -1.4157422    22.034518 
-     190            0   -1.4675347            0   -1.4675347    21.652723 
-Loop time of 0.024842 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.72122227536     -1.41574216788     -1.46753473448
-  Force two-norm initial, final = 10306.2 415.803
-  Force max component initial, final = 951.75 103.59
-  Final line search alpha, max atom move = 0.00089633 0.0928507
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0144215 (58.0527)
-Neigh time (%) = 0.00360799 (14.5237)
-Comm  time (%) = 0.00022912 (0.922309)
-Outpt time (%) = 0.00392914 (15.8165)
-Other time (%) = 0.00265431 (10.6848)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    570 ave 570 max 570 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28849 ave 28849 max 28849 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28849
-Ave neighs/atom = 11.5396
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 3.23183 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     190            0    2.0041133            0    2.0041133    44.903366 
-     191            0  -0.13802828            0  -0.13802828    30.796936 
-     192            0  -0.65552855            0  -0.65552855    27.241047 
-     193            0   -0.8720148            0   -0.8720148    25.714407 
-     194            0   -1.0652883            0   -1.0652883    24.338022 
-     195            0   -1.2191873            0   -1.2191873    23.225018 
-     196            0   -1.3593543            0   -1.3593543    22.192069 
-     197            0   -1.4397147            0   -1.4397147    21.604815 
-     198            0   -1.5433079            0   -1.5433079     20.81796 
-     199            0   -1.6127297            0   -1.6127297    20.314889 
-     200            0   -1.6540467            0   -1.6540467    19.995791 
-Loop time of 0.024853 on 1 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.00411330956     -1.61272973671     -1.65404673311
-  Force two-norm initial, final = 9931.07 717.032
-  Force max component initial, final = 976.09 300.507
-  Final line search alpha, max atom move = 0.00121807 0.366038
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0144005 (57.9427)
-Neigh time (%) = 0.00363111 (14.6104)
-Comm  time (%) = 0.000238895 (0.961234)
-Outpt time (%) = 0.00396919 (15.9707)
-Other time (%) = 0.00261331 (10.5151)
-
-Nlocal:    2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    572 ave 572 max 572 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    28888 ave 28888 max 28888 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 28888
-Ave neighs/atom = 11.5552
-Neighbor list builds = 3
-Dangerous builds = 0
diff --git a/couple/lammps_spparks/log.lammps.4 b/couple/lammps_spparks/log.lammps.4
deleted file mode 100644
index a7655b3c35..0000000000
--- a/couple/lammps_spparks/log.lammps.4
+++ /dev/null
@@ -1,978 +0,0 @@
-LAMMPS (20 Sep 2010)
-units lj
-dimension 2
-atom_style atomic
-
-read_data data.lammps
-  orthogonal box = (0 0 -0.5) to (50 50 0.5)
-  2 by 2 by 1 processor grid
-  2500 atoms
-mass * 1.0
-
-pair_style lj/cut 2.5
-pair_coeff * * 1.0 1.2
-pair_coeff 1 1 1.0 1.0
-pair_coeff 2 2 1.0 1.0
-pair_coeff 3 3 1.0 1.0
-pair_coeff 4 4 1.0 1.0
-pair_coeff 5 5 1.0 1.0
-pair_coeff 6 6 1.0 1.0
-pair_coeff 7 7 1.0 1.0
-pair_coeff 8 8 1.0 1.0
-pair_coeff 9 9 1.0 1.0
-pair_coeff 10 10 1.0 1.0
-pair_coeff 11 11 1.0 1.0
-pair_coeff 12 12 1.0 1.0
-pair_coeff 13 13 1.0 1.0
-pair_coeff 14 14 1.0 1.0
-pair_coeff 15 15 1.0 1.0
-pair_coeff 16 16 1.0 1.0
-pair_coeff 17 17 1.0 1.0
-pair_coeff 18 18 1.0 1.0
-pair_coeff 19 19 1.0 1.0
-pair_coeff 20 20 1.0 1.0
-pair_coeff 21 21 1.0 1.0
-pair_coeff 22 22 1.0 1.0
-pair_coeff 23 23 1.0 1.0
-pair_coeff 24 24 1.0 1.0
-pair_coeff 25 25 1.0 1.0
-pair_coeff 26 26 1.0 1.0
-pair_coeff 27 27 1.0 1.0
-pair_coeff 28 28 1.0 1.0
-pair_coeff 29 29 1.0 1.0
-pair_coeff 30 30 1.0 1.0
-pair_coeff 31 31 1.0 1.0
-pair_coeff 32 32 1.0 1.0
-pair_coeff 33 33 1.0 1.0
-pair_coeff 34 34 1.0 1.0
-pair_coeff 35 35 1.0 1.0
-pair_coeff 36 36 1.0 1.0
-pair_coeff 37 37 1.0 1.0
-pair_coeff 38 38 1.0 1.0
-pair_coeff 39 39 1.0 1.0
-pair_coeff 40 40 1.0 1.0
-pair_coeff 41 41 1.0 1.0
-pair_coeff 42 42 1.0 1.0
-pair_coeff 43 43 1.0 1.0
-pair_coeff 44 44 1.0 1.0
-pair_coeff 45 45 1.0 1.0
-pair_coeff 46 46 1.0 1.0
-pair_coeff 47 47 1.0 1.0
-pair_coeff 48 48 1.0 1.0
-pair_coeff 49 49 1.0 1.0
-pair_coeff 50 50 1.0 1.0
-pair_coeff 51 51 1.0 1.0
-pair_coeff 52 52 1.0 1.0
-pair_coeff 53 53 1.0 1.0
-pair_coeff 54 54 1.0 1.0
-pair_coeff 55 55 1.0 1.0
-pair_coeff 56 56 1.0 1.0
-pair_coeff 57 57 1.0 1.0
-pair_coeff 58 58 1.0 1.0
-pair_coeff 59 59 1.0 1.0
-pair_coeff 60 60 1.0 1.0
-pair_coeff 61 61 1.0 1.0
-pair_coeff 62 62 1.0 1.0
-pair_coeff 63 63 1.0 1.0
-pair_coeff 64 64 1.0 1.0
-pair_coeff 65 65 1.0 1.0
-pair_coeff 66 66 1.0 1.0
-pair_coeff 67 67 1.0 1.0
-pair_coeff 68 68 1.0 1.0
-pair_coeff 69 69 1.0 1.0
-pair_coeff 70 70 1.0 1.0
-pair_coeff 71 71 1.0 1.0
-pair_coeff 72 72 1.0 1.0
-pair_coeff 73 73 1.0 1.0
-pair_coeff 74 74 1.0 1.0
-pair_coeff 75 75 1.0 1.0
-pair_coeff 76 76 1.0 1.0
-pair_coeff 77 77 1.0 1.0
-pair_coeff 78 78 1.0 1.0
-pair_coeff 79 79 1.0 1.0
-pair_coeff 80 80 1.0 1.0
-pair_coeff 81 81 1.0 1.0
-pair_coeff 82 82 1.0 1.0
-pair_coeff 83 83 1.0 1.0
-pair_coeff 84 84 1.0 1.0
-pair_coeff 85 85 1.0 1.0
-pair_coeff 86 86 1.0 1.0
-pair_coeff 87 87 1.0 1.0
-pair_coeff 88 88 1.0 1.0
-pair_coeff 89 89 1.0 1.0
-pair_coeff 90 90 1.0 1.0
-pair_coeff 91 91 1.0 1.0
-pair_coeff 92 92 1.0 1.0
-pair_coeff 93 93 1.0 1.0
-pair_coeff 94 94 1.0 1.0
-pair_coeff 95 95 1.0 1.0
-pair_coeff 96 96 1.0 1.0
-pair_coeff 97 97 1.0 1.0
-pair_coeff 98 98 1.0 1.0
-pair_coeff 99 99 1.0 1.0
-pair_coeff 100 100 1.0 1.0
-
-compute da all displace/atom
-
-dump 1 all atom 10 dump.md
-thermo 1
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.38041 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0    10.131397            0    10.131397    102.99334 
-       1            0    3.6579372            0    3.6579372    60.806825 
-       2            0    3.0194933            0    3.0194933    56.563578 
-       3            0    2.6605525            0    2.6605525    54.146441 
-       4            0    2.3447848            0    2.3447848    51.988246 
-       5            0    2.1836205            0    2.1836205    50.890593 
-       6            0    2.0595616            0    2.0595616     50.04605 
-       7            0    1.9519103            0    1.9519103    49.305129 
-       8            0    1.8797312            0    1.8797312    48.806422 
-       9            0    1.8230663            0    1.8230663    48.416594 
-      10            0    1.7618168            0    1.7618168    47.996459 
-Loop time of 0.0110788 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         10.1313968863      1.82306625671      1.76181675684
-  Force two-norm initial, final = 14853.2 526.892
-  Force max component initial, final = 333.003 154.237
-  Final line search alpha, max atom move = 0.000395826 0.0610509
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.00475216 (42.894)
-Neigh time (%) = 0.000601947 (5.43331)
-Comm  time (%) = 0.000704825 (6.3619)
-Outpt time (%) = 0.00406402 (36.6828)
-Other time (%) = 0.00095588 (8.62798)
-
-Nlocal:    625 ave 637 max 614 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Nghost:    275 ave 286 max 263 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs:    6779.25 ave 6929 max 6631 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 27117
-Ave neighs/atom = 10.8468
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      10            0    13.855576            0    13.855576    126.15022 
-      11            0    5.7386317            0    5.7386317    73.911894 
-      12            0    4.0429707            0    4.0429707     62.56527 
-      13            0     3.238614            0     3.238614    57.109892 
-      14            0    2.4884651            0    2.4884651    51.940745 
-      15            0    2.0958214            0    2.0958214    49.224795 
-      16            0    1.7591268            0    1.7591268    46.897029 
-      17            0    1.5877871            0    1.5877871     45.70491 
-      18            0    1.4739685            0    1.4739685    44.914787 
-      19            0    1.3756748            0    1.3756748    44.231775 
-      20            0    1.2785795            0    1.2785795    43.556465 
-Loop time of 0.00972104 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         13.8555761196      1.37567476183      1.27857945482
-  Force two-norm initial, final = 24008.6 733.281
-  Force max component initial, final = 1448.98 310.85
-  Final line search alpha, max atom move = 0.000383264 0.119137
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00366753 (37.7278)
-Neigh time (%) = 0.00060153 (6.18792)
-Comm  time (%) = 0.000533044 (5.48341)
-Outpt time (%) = 0.00406796 (41.8469)
-Other time (%) = 0.000850976 (8.75395)
-
-Nlocal:    625 ave 632 max 615 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Nghost:    275.25 ave 286 max 268 min
-Histogram: 1 1 0 0 1 0 0 0 0 1
-Neighs:    6797.25 ave 6867 max 6672 min
-Histogram: 1 0 0 0 0 0 0 1 1 1
-
-Total # of neighbors = 27189
-Ave neighs/atom = 10.8756
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      20            0    10.453807            0    10.453807    103.11677 
-      21            0    4.5433221            0    4.5433221    65.082297 
-      22            0    3.5146935            0    3.5146935    58.258548 
-      23            0    2.7050903            0    2.7050903    52.787155 
-      24            0    2.2715623            0    2.2715623    49.814091 
-      25            0    1.8851407            0    1.8851407    47.159818 
-      26            0    1.5708258            0    1.5708258    44.974429 
-      27            0    1.3890196            0    1.3890196    43.713996 
-      28            0    1.1909213            0    1.1909213    42.334449 
-      29            0    1.0181817            0    1.0181817    41.121861 
-      30            0   0.89407363            0   0.89407363    40.258139 
-Loop time of 0.00972056 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         10.4538071086      1.01818167882     0.894073631386
-  Force two-norm initial, final = 20855.2 876.637
-  Force max component initial, final = 1585.58 289.452
-  Final line search alpha, max atom move = 0.000300637 0.0870201
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.0036599 (37.6511)
-Neigh time (%) = 0.000605106 (6.22501)
-Comm  time (%) = 0.000532508 (5.47816)
-Outpt time (%) = 0.00407463 (41.9177)
-Other time (%) = 0.000848413 (8.72802)
-
-Nlocal:    625 ave 633 max 617 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    276.5 ave 285 max 267 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs:    6819 ave 6928 max 6722 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-
-Total # of neighbors = 27276
-Ave neighs/atom = 10.9104
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      30            0    9.1773214            0    9.1773214     94.19218 
-      31            0     3.780095            0     3.780095    59.351334 
-      32            0    2.1364679            0    2.1364679    48.310641 
-      33            0    1.5981147            0    1.5981147    44.596478 
-      34            0    1.1616454            0    1.1616454    41.559729 
-      35            0   0.82858726            0   0.82858726    39.203145 
-      36            0   0.57784722            0   0.57784722    37.453531 
-      37            0   0.42911635            0   0.42911635    36.369814 
-      38            0   0.32649469            0   0.32649469    35.641902 
-      39            0   0.21091983            0   0.21091983    34.858374 
-      40            0   0.13674971            0   0.13674971    34.342788 
-Loop time of 0.0113723 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         9.17732138819     0.210919834207     0.136749713408
-  Force two-norm initial, final = 19618.6 632.262
-  Force max component initial, final = 1558.39 105.69
-  Final line search alpha, max atom move = 0.000486832 0.0514532
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.00474131 (41.6916)
-Neigh time (%) = 0.000910223 (8.00384)
-Comm  time (%) = 0.000718117 (6.3146)
-Outpt time (%) = 0.00406992 (35.788)
-Other time (%) = 0.000932753 (8.20195)
-
-Nlocal:    625 ave 632 max 610 min
-Histogram: 1 0 0 0 0 0 0 1 0 2
-Nghost:    279 ave 294 max 271 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    6869.75 ave 6965 max 6677 min
-Histogram: 1 0 0 0 0 0 0 0 2 1
-
-Total # of neighbors = 27479
-Ave neighs/atom = 10.9916
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      40            0    7.1357354            0    7.1357354    80.465664 
-      41            0    3.1864291            0    3.1864291    54.920554 
-      42            0    1.4411303            0    1.4411303    43.175349 
-      43            0    1.0616102            0    1.0616102    40.558071 
-      44            0   0.76898007            0   0.76898007    38.515614 
-      45            0   0.47634294            0   0.47634294    36.448833 
-      46            0   0.26562782            0   0.26562782    34.961948 
-      47            0  0.084628043            0  0.084628043    33.672837 
-      48            0 -0.075634194            0 -0.075634194    32.547959 
-      49            0  -0.21169535            0  -0.21169535    31.582919 
-      50            0  -0.32991627            0  -0.32991627    30.759427 
-Loop time of 0.0101295 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         7.13573543411    -0.211695347593    -0.329916269499
-  Force two-norm initial, final = 16348.9 558.411
-  Force max component initial, final = 1619.91 103.265
-  Final line search alpha, max atom move = 0.000372042 0.038419
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00363976 (35.9324)
-Neigh time (%) = 0.000923395 (9.11594)
-Comm  time (%) = 0.000634491 (6.26383)
-Outpt time (%) = 0.00405943 (40.0756)
-Other time (%) = 0.000872374 (8.61225)
-
-Nlocal:    625 ave 635 max 614 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Nghost:    280.25 ave 290 max 270 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:    6920.75 ave 7090 max 6722 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-
-Total # of neighbors = 27683
-Ave neighs/atom = 11.0732
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      50            0    5.7268723            0    5.7268723    70.877358 
-      51            0    2.3773675            0    2.3773675    49.119056 
-      52            0   0.80808652            0   0.80808652    38.523549 
-      53            0   0.44195199            0   0.44195199     35.94379 
-      54            0   0.15030268            0   0.15030268    33.910057 
-      55            0 -0.022616619            0 -0.022616619     32.66055 
-      56            0  -0.16415793            0  -0.16415793    31.640965 
-      57            0  -0.29891652            0  -0.29891652    30.708285 
-      58            0  -0.39214086            0  -0.39214086     30.03762 
-      59            0  -0.53733622            0  -0.53733622    28.975916 
-      60            0  -0.63338854            0  -0.63338854    28.306058 
-Loop time of 0.0101259 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         5.72687232351    -0.537336224163    -0.633388542189
-  Force two-norm initial, final = 14623.1 1106.47
-  Force max component initial, final = 1563.21 227.768
-  Final line search alpha, max atom move = 0.000202951 0.0462258
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00362068 (35.7568)
-Neigh time (%) = 0.000916481 (9.05088)
-Comm  time (%) = 0.000623763 (6.16009)
-Outpt time (%) = 0.00407392 (40.2327)
-Other time (%) = 0.00089103 (8.79953)
-
-Nlocal:    625 ave 634 max 620 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Nghost:    282.75 ave 289 max 274 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-Neighs:    6997.75 ave 7188 max 6858 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-
-Total # of neighbors = 27991
-Ave neighs/atom = 11.1964
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      60            0    4.8209421            0    4.8209421    64.493854 
-      61            0    2.5903199            0    2.5903199    50.078603 
-      62            0   0.62828159            0   0.62828159    36.984599 
-      63            0   0.28949259            0   0.28949259    34.641614 
-      64            0 -0.031290153            0 -0.031290153    32.384853 
-      65            0  -0.31225362            0  -0.31225362    30.379734 
-      66            0  -0.50896819            0  -0.50896819    28.973548 
-      67            0   -0.6583808            0   -0.6583808    27.894862 
-      68            0  -0.79610742            0  -0.79610742    26.903809 
-      69            0  -0.90468984            0  -0.90468984    26.119699 
-      70            0  -0.97482926            0  -0.97482926    25.617752 
-Loop time of 0.0100566 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.82094210064     -0.90468984047    -0.974829264854
-  Force two-norm initial, final = 14460.6 700.095
-  Force max component initial, final = 2632.26 308.176
-  Final line search alpha, max atom move = 0.000565214 0.174185
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00361013 (35.8983)
-Neigh time (%) = 0.000908792 (9.03681)
-Comm  time (%) = 0.000601768 (5.98384)
-Outpt time (%) = 0.00405914 (40.3631)
-Other time (%) = 0.000876725 (8.71794)
-
-Nlocal:    625 ave 635 max 619 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-Nghost:    288 ave 294 max 281 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-Neighs:    7080.5 ave 7261 max 7005 min
-Histogram: 2 1 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 28322
-Ave neighs/atom = 11.3288
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      70            0    4.3980829            0    4.3980829    61.741323 
-      71            0    1.1235581            0    1.1235581    40.327809 
-      72            0   0.21759714            0   0.21759714    34.129029 
-      73            0 -0.081434306            0 -0.081434306    32.015966 
-      74            0  -0.31232862            0  -0.31232862    30.394279 
-      75            0  -0.52674206            0  -0.52674206    28.841997 
-      76            0  -0.73501424            0  -0.73501424    27.343739 
-      77            0  -0.84805615            0  -0.84805615    26.519545 
-      78            0  -0.93529547            0  -0.93529547    25.886702 
-      79            0  -0.99512174            0  -0.99512174    25.451552 
-      80            0   -1.0566397            0   -1.0566397     25.00379 
-Loop time of 0.00964552 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.39808292997    -0.995121736021     -1.05663967552
-  Force two-norm initial, final = 12965.9 449.496
-  Force max component initial, final = 1092.61 161.966
-  Final line search alpha, max atom move = 0.000603976 0.0978234
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00359595 (37.281)
-Neigh time (%) = 0.000608981 (6.31361)
-Comm  time (%) = 0.000535309 (5.54982)
-Outpt time (%) = 0.00404197 (41.9051)
-Other time (%) = 0.000863314 (8.95041)
-
-Nlocal:    625 ave 632 max 621 min
-Histogram: 1 1 1 0 0 0 0 0 0 1
-Nghost:    288 ave 293 max 286 min
-Histogram: 2 1 0 0 0 0 0 0 0 1
-Neighs:    7081.25 ave 7231 max 6981 min
-Histogram: 1 0 1 1 0 0 0 0 0 1
-
-Total # of neighbors = 28325
-Ave neighs/atom = 11.33
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      80            0    4.0361093            0    4.0361093    59.222435 
-      81            0    1.3881798            0    1.3881798    41.953718 
-      82            0   0.27963712            0   0.27963712    34.458153 
-      83            0 -0.027669726            0 -0.027669726    32.363955 
-      84            0  -0.37030062            0  -0.37030062    29.921155 
-      85            0  -0.60764833            0  -0.60764833    28.255858 
-      86            0   -0.7571808            0   -0.7571808    27.195934 
-      87            0  -0.89460643            0  -0.89460643    26.202321 
-      88            0  -0.96080854            0  -0.96080854    25.741651 
-      89            0   -1.0194781            0   -1.0194781    25.324323 
-      90            0   -1.0637943            0   -1.0637943      24.9965 
-Loop time of 0.011281 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         4.03610925969     -1.01947808117     -1.06379432983
-  Force two-norm initial, final = 12187.6 545.261
-  Force max component initial, final = 1351.69 92.3548
-  Final line search alpha, max atom move = 0.000969229 0.089513
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.00468087 (41.4934)
-Neigh time (%) = 0.000908017 (8.04907)
-Comm  time (%) = 0.000690103 (6.11738)
-Outpt time (%) = 0.00406533 (36.037)
-Other time (%) = 0.000936687 (8.30322)
-
-Nlocal:    625 ave 630 max 621 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-Nghost:    287 ave 291 max 283 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Neighs:    7107.5 ave 7201 max 7017 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-
-Total # of neighbors = 28430
-Ave neighs/atom = 11.372
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      90            0     3.125718            0     3.125718    52.867181 
-      91            0   0.53212967            0   0.53212967    35.875122 
-      92            0  -0.34301857            0  -0.34301857    29.831322 
-      93            0  -0.58227566            0  -0.58227566    28.151184 
-      94            0  -0.79489064            0  -0.79489064    26.623007 
-      95            0  -0.97574132            0  -0.97574132    25.298929 
-      96            0   -1.0874104            0   -1.0874104    24.482683 
-      97            0   -1.1719839            0   -1.1719839    23.862768 
-      98            0   -1.2392036            0   -1.2392036    23.370772 
-      99            0   -1.2964836            0   -1.2964836    22.943244 
-     100            0   -1.3478016            0   -1.3478016    22.567963 
-Loop time of 0.0100085 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         3.12571795497     -1.29648360341     -1.34780157905
-  Force two-norm initial, final = 11455.2 530.242
-  Force max component initial, final = 1096.07 260.447
-  Final line search alpha, max atom move = 0.00055639 0.14491
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00359488 (35.9184)
-Neigh time (%) = 0.000907004 (9.06238)
-Comm  time (%) = 0.000564218 (5.63741)
-Outpt time (%) = 0.00406653 (40.6309)
-Other time (%) = 0.000875831 (8.75091)
-
-Nlocal:    625 ave 631 max 620 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Nghost:    290.5 ave 295 max 286 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Neighs:    7139.5 ave 7236 max 7066 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-
-Total # of neighbors = 28558
-Ave neighs/atom = 11.4232
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100            0    3.0454477            0    3.0454477    52.211737 
-     101            0   0.37762092            0   0.37762092    34.686047 
-     102            0  -0.14581755            0  -0.14581755    31.107565 
-     103            0  -0.42841021            0  -0.42841021    29.141463 
-     104            0  -0.68603979            0  -0.68603979    27.322046 
-     105            0  -0.83601254            0  -0.83601254    26.242466 
-     106            0  -0.99162456            0  -0.99162456    25.109576 
-     107            0   -1.1100134            0   -1.1100134    24.238707 
-     108            0   -1.2082157            0   -1.2082157    23.525014 
-     109            0   -1.2572245            0   -1.2572245    23.158233 
-     110            0   -1.2876903            0   -1.2876903    22.942477 
-Loop time of 0.0104213 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         3.04544768565     -1.25722445623     -1.28769033314
-  Force two-norm initial, final = 10849.1 693.937
-  Force max component initial, final = 904.387 236.839
-  Final line search alpha, max atom move = 0.000117815 0.027903
-  Iterations, force evaluations = 10 11
-
-Pair  time (%) = 0.00395721 (37.9724)
-Neigh time (%) = 0.000905097 (8.68508)
-Comm  time (%) = 0.000644565 (6.18508)
-Outpt time (%) = 0.00403285 (38.6982)
-Other time (%) = 0.000881553 (8.45916)
-
-Nlocal:    625 ave 635 max 619 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-Nghost:    293.75 ave 299 max 288 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    7176 ave 7351 max 7047 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-
-Total # of neighbors = 28704
-Ave neighs/atom = 11.4816
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     110            0    2.7373476            0    2.7373476    49.916663 
-     111            0   0.27920158            0   0.27920158    33.800547 
-     112            0  -0.20019322            0  -0.20019322     30.51445 
-     113            0  -0.53185019            0  -0.53185019    28.218677 
-     114            0  -0.83093001            0  -0.83093001    26.099658 
-     115            0   -1.0242231            0   -1.0242231    24.694823 
-     116            0   -1.1583232            0   -1.1583232    23.729291 
-     117            0   -1.2254882            0   -1.2254882     23.24164 
-     118            0   -1.3210175            0   -1.3210175    22.517164 
-     119            0   -1.3863132            0   -1.3863132    22.040913 
-     120            0   -1.4387351            0   -1.4387351    21.669171 
-Loop time of 0.0104623 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-          2.7373476491     -1.38631322727     -1.43873508821
-  Force two-norm initial, final = 10875.8 508.589
-  Force max component initial, final = 982.141 152.413
-  Final line search alpha, max atom move = 0.000364516 0.0555571
-  Iterations, force evaluations = 10 11
-
-Pair  time (%) = 0.00395113 (37.7655)
-Neigh time (%) = 0.000912726 (8.72396)
-Comm  time (%) = 0.000642478 (6.1409)
-Outpt time (%) = 0.0040555 (38.763)
-Other time (%) = 0.000900447 (8.6066)
-
-Nlocal:    625 ave 635 max 616 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Nghost:    294.25 ave 298 max 289 min
-Histogram: 1 0 0 0 1 0 0 0 1 1
-Neighs:    7165.25 ave 7309 max 7016 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-
-Total # of neighbors = 28661
-Ave neighs/atom = 11.4644
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     120            0     2.231579            0     2.231579    46.568479 
-     121            0   0.10623671            0   0.10623671    32.582536 
-     122            0  -0.57013613            0  -0.57013613    27.925741 
-     123            0  -0.82491886            0  -0.82491886    26.137265 
-     124            0    -1.032301            0    -1.032301     24.65678 
-     125            0   -1.1759783            0   -1.1759783    23.611572 
-     126            0   -1.2850499            0   -1.2850499    22.811747 
-     127            0   -1.3713102            0   -1.3713102    22.160066 
-     128            0    -1.421629            0    -1.421629    21.795582 
-     129            0   -1.4557009            0   -1.4557009    21.556374 
-     130            0   -1.4891168            0   -1.4891168    21.308053 
-Loop time of 0.0116708 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.23157898725     -1.45570090921     -1.48911681685
-  Force two-norm initial, final = 9946.33 373.99
-  Force max component initial, final = 1003.46 83.0505
-  Final line search alpha, max atom move = 0.000997891 0.0828754
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.00466818 (39.9989)
-Neigh time (%) = 0.0012086 (10.3558)
-Comm  time (%) = 0.00076437 (6.54944)
-Outpt time (%) = 0.00407952 (34.955)
-Other time (%) = 0.000950098 (8.14084)
-
-Nlocal:    625 ave 634 max 616 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost:    294 ave 306 max 285 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-Neighs:    7190.25 ave 7319 max 7089 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 28761
-Ave neighs/atom = 11.5044
-Neighbor list builds = 4
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     130            0     2.468581            0     2.468581    48.058148 
-     131            0   0.23907579            0   0.23907579    33.424381 
-     132            0  -0.57700066            0  -0.57700066    27.834841 
-     133            0  -0.78159015            0  -0.78159015    26.389175 
-     134            0  -0.96518905            0  -0.96518905    25.087162 
-     135            0   -1.1206213            0   -1.1206213    23.938563 
-     136            0   -1.2989415            0   -1.2989415    22.649792 
-     137            0   -1.3646103            0   -1.3646103    22.169499 
-     138            0    -1.404925            0    -1.404925    21.882639 
-     139            0   -1.4453211            0   -1.4453211    21.590433 
-     140            0    -1.476957            0    -1.476957    21.357542 
-Loop time of 0.0113478 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.46858101287     -1.44532109888     -1.47695704321
-  Force two-norm initial, final = 10339.5 404.157
-  Force max component initial, final = 1066.37 79.792
-  Final line search alpha, max atom move = 0.000516371 0.0412023
-  Iterations, force evaluations = 10 13
-
-Pair  time (%) = 0.00466353 (41.0964)
-Neigh time (%) = 0.000915468 (8.06738)
-Comm  time (%) = 0.000732958 (6.45905)
-Outpt time (%) = 0.00408739 (36.0193)
-Other time (%) = 0.000948429 (8.35785)
-
-Nlocal:    625 ave 630 max 619 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Nghost:    297 ave 308 max 291 min
-Histogram: 1 1 1 0 0 0 0 0 0 1
-Neighs:    7210.75 ave 7293 max 7157 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-
-Total # of neighbors = 28843
-Ave neighs/atom = 11.5372
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     140            0    2.0546282            0    2.0546282    45.130766 
-     141            0  0.063378271            0  0.063378271    32.071438 
-     142            0  -0.75409628            0  -0.75409628    26.467076 
-     143            0  -0.99188685            0  -0.99188685    24.768145 
-     144            0   -1.1940141            0   -1.1940141    23.325743 
-     145            0   -1.2863947            0   -1.2863947    22.657693 
-     146            0   -1.4049088            0   -1.4049088    21.739543 
-     147            0   -1.4732876            0   -1.4732876    21.244532 
-     148            0   -1.5158202            0   -1.5158202    20.947078 
-     149            0   -1.5492971            0   -1.5492971    20.696077 
-     150            0   -1.5871773            0   -1.5871773    20.409409 
-Loop time of 0.0121427 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.05462816117     -1.54929713072     -1.58717731498
-  Force two-norm initial, final = 10054.9 460.349
-  Force max component initial, final = 1183.37 112.406
-  Final line search alpha, max atom move = 0.00067079 0.0754006
-  Iterations, force evaluations = 10 15
-
-Pair  time (%) = 0.00539333 (44.4164)
-Neigh time (%) = 0.000901341 (7.42293)
-Comm  time (%) = 0.000786364 (6.47605)
-Outpt time (%) = 0.00408238 (33.6202)
-Other time (%) = 0.000979245 (8.0645)
-
-Nlocal:    625 ave 627 max 622 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Nghost:    296 ave 303 max 292 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    7215.25 ave 7277 max 7165 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 28861
-Ave neighs/atom = 11.5444
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     150            0    2.1501435            0    2.1501435    45.854873 
-     151            0  0.062697748            0  0.062697748    32.113988 
-     152            0  -0.57549777            0  -0.57549777    27.750033 
-     153            0  -0.81350196            0  -0.81350196    26.101995 
-     154            0   -1.0553818            0   -1.0553818    24.383326 
-     155            0    -1.205518            0    -1.205518      23.2918 
-     156            0   -1.3021965            0   -1.3021965    22.595323 
-     157            0   -1.3787145            0   -1.3787145    22.023536 
-     158            0   -1.4667773            0   -1.4667773    21.377314 
-     159            0   -1.4990249            0   -1.4990249     21.14571 
-     160            0   -1.5341333            0   -1.5341333    20.884655 
-Loop time of 0.00999629 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         2.15014348714     -1.49902493946     -1.53413332365
-  Force two-norm initial, final = 9686.62 465.976
-  Force max component initial, final = 1025.75 184.146
-  Final line search alpha, max atom move = 0.000606717 0.111725
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00359142 (35.9275)
-Neigh time (%) = 0.000905931 (9.06267)
-Comm  time (%) = 0.000550687 (5.50891)
-Outpt time (%) = 0.00407612 (40.7763)
-Other time (%) = 0.000872135 (8.72458)
-
-Nlocal:    625 ave 626 max 624 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    299.5 ave 310 max 292 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Neighs:    7219.25 ave 7277 max 7155 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-
-Total # of neighbors = 28877
-Ave neighs/atom = 11.5508
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     160            0    1.8339319            0    1.8339319    43.573087 
-     161            0  -0.15883074            0  -0.15883074    30.485408 
-     162            0  -0.88242605            0  -0.88242605    25.479286 
-     163            0   -1.1028834            0   -1.1028834    23.930039 
-     164            0   -1.3016251            0   -1.3016251    22.476064 
-     165            0   -1.4075881            0   -1.4075881    21.708433 
-     166            0   -1.4998541            0   -1.4998541    21.023248 
-     167            0   -1.5636502            0   -1.5636502    20.550491 
-     168            0   -1.6221148            0   -1.6221148    20.112975 
-     169            0   -1.6633102            0   -1.6633102    19.808456 
-     170            0   -1.6929671            0   -1.6929671    19.579216 
-Loop time of 0.00960529 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         1.83393187932     -1.66331017868     -1.69296708374
-  Force two-norm initial, final = 9975.74 475.873
-  Force max component initial, final = 1076.81 151.665
-  Final line search alpha, max atom move = 0.00168794 0.256002
-  Iterations, force evaluations = 10 10
-
-Pair  time (%) = 0.00359744 (37.4527)
-Neigh time (%) = 0.000600696 (6.2538)
-Comm  time (%) = 0.000516534 (5.3776)
-Outpt time (%) = 0.00404549 (42.1173)
-Other time (%) = 0.000845134 (8.79863)
-
-Nlocal:    625 ave 627 max 624 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Nghost:    299 ave 310 max 288 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs:    7226.25 ave 7297 max 7198 min
-Histogram: 2 1 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 28905
-Ave neighs/atom = 11.562
-Neighbor list builds = 2
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     170            0    1.5622987            0    1.5622987    41.627713 
-     171            0   0.20405372            0   0.20405372     32.73863 
-     172            0  -0.87631997            0  -0.87631997    25.414386 
-     173            0   -1.1619584            0   -1.1619584    23.352987 
-     174            0    -1.353506            0    -1.353506    21.988949 
-     175            0   -1.4434669            0   -1.4434669    21.346794 
-     176            0   -1.5075839            0   -1.5075839    20.864291 
-     177            0   -1.5868121            0   -1.5868121     20.27149 
-     178            0   -1.6381464            0   -1.6381464    19.889565 
-     179            0   -1.6692179            0   -1.6692179    19.666555 
-     180            0     -1.70156            0     -1.70156     19.42945 
-Loop time of 0.0104083 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         1.56229868243     -1.66921787874     -1.70155998988
-  Force two-norm initial, final = 9429.39 308.746
-  Force max component initial, final = 1781.79 76.8635
-  Final line search alpha, max atom move = 0.000837531 0.0643756
-  Iterations, force evaluations = 10 11
-
-Pair  time (%) = 0.00394958 (37.9463)
-Neigh time (%) = 0.00091511 (8.79208)
-Comm  time (%) = 0.000590384 (5.67222)
-Outpt time (%) = 0.00406975 (39.1008)
-Other time (%) = 0.00088352 (8.48857)
-
-Nlocal:    625 ave 627 max 622 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost:    298.75 ave 305 max 293 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs:    7228.75 ave 7301 max 7151 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-
-Total # of neighbors = 28915
-Ave neighs/atom = 11.566
-Neighbor list builds = 3
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     180            0    1.4799149            0    1.4799149    41.115498 
-     181            0  -0.45828563            0  -0.45828563    28.305878 
-     182            0   -1.1127382            0   -1.1127382    23.745438 
-     183            0    -1.326884            0    -1.326884    22.195474 
-     184            0   -1.4902693            0   -1.4902693    21.002247 
-     185            0   -1.5727487            0   -1.5727487    20.392828 
-     186            0   -1.6421989            0   -1.6421989    19.854484 
-     187            0    -1.668478            0    -1.668478     19.66228 
-     188            0   -1.7142757            0   -1.7142757    19.337461 
-     189            0   -1.7362458            0   -1.7362458    19.174238 
-     190            0   -1.7533386            0   -1.7533386    19.045232 
-Loop time of 0.0124404 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         1.47991489058     -1.73624575112     -1.75333859414
-  Force two-norm initial, final = 9131.13 352.22
-  Force max component initial, final = 915.834 100.035
-  Final line search alpha, max atom move = 0.000889415 0.0889726
-  Iterations, force evaluations = 10 15
-
-Pair  time (%) = 0.00540572 (43.4528)
-Neigh time (%) = 0.00120753 (9.70649)
-Comm  time (%) = 0.000805736 (6.47674)
-Outpt time (%) = 0.00404233 (32.4934)
-Other time (%) = 0.000979125 (7.8705)
-
-Nlocal:    625 ave 631 max 619 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost:    299.5 ave 307 max 290 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Neighs:    7246.5 ave 7330 max 7147 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-
-Total # of neighbors = 28986
-Ave neighs/atom = 11.5944
-Neighbor list builds = 4
-Dangerous builds = 0
-minimize 0.001 0.001 10 1000
-WARNING: Resetting reneighboring criteria during minimization
-Memory usage per processor = 2.70701 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     190            0    1.4561992            0    1.4561992    40.970034 
-     191            0  -0.12263898            0  -0.12263898    30.588401 
-     192            0  -0.96453383            0  -0.96453383    24.824541 
-     193            0   -1.1578126            0   -1.1578126    23.461941 
-     194            0   -1.3007191            0   -1.3007191    22.433693 
-     195            0   -1.4026624            0   -1.4026624     21.70126 
-     196            0   -1.4911196            0   -1.4911196    21.053133 
-     197            0   -1.5634641            0   -1.5634641    20.530531 
-     198            0   -1.5924275            0   -1.5924275    20.314473 
-     199            0   -1.6303321            0   -1.6303321    20.023515 
-     200            0   -1.6520498            0   -1.6520498    19.869534 
-Loop time of 0.0108462 on 4 procs for 10 steps with 2500 atoms
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-         1.45619920225     -1.63033211038      -1.6520498229
-  Force two-norm initial, final = 8836.39 561.478
-  Force max component initial, final = 1227.95 211.829
-  Final line search alpha, max atom move = 0.000129991 0.0275358
-  Iterations, force evaluations = 10 12
-
-Pair  time (%) = 0.00431436 (39.7777)
-Neigh time (%) = 0.000909686 (8.38714)
-Comm  time (%) = 0.000643253 (5.93068)
-Outpt time (%) = 0.00406945 (37.5196)
-Other time (%) = 0.000909448 (8.38494)
-
-Nlocal:    625 ave 626 max 623 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    298 ave 306 max 290 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Neighs:    7246.75 ave 7320 max 7153 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-
-Total # of neighbors = 28987
-Ave neighs/atom = 11.5948
-Neighbor list builds = 3
-Dangerous builds = 0
diff --git a/couple/lammps_spparks/log.spparks.1 b/couple/lammps_spparks/log.spparks.1
deleted file mode 100644
index 596391348d..0000000000
--- a/couple/lammps_spparks/log.spparks.1
+++ /dev/null
@@ -1,271 +0,0 @@
-SPPARKS (26 Aug 2010)
-# SPPARKS input for coupling MD/MC
-
-seed		 56789
-
-app_style	 potts/strain 100
-
-dimension	 2
-lattice		 sq/8n 1.0
-region		 box block 0 50 0 50 -0.5 0.5
-create_box	 box
-Created box = (0 0 -0.5) to (50 50 0.5)
-  1 by 1 by 1 processor grid
-create_sites	 box
-Creating sites ...
-  2500 sites
-  2500 sites have 8 neighbors
-set		 site range 1 100
-  2500 settings made for site
-set		 d1 value 0.0
-  2500 settings made for d1
-
-sector		 yes
-solve_style      tree
-
-diag_style       energy
-
-temperature	 1.0
-
-stats            10.0
-dump             1 10.0 dump.mc
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-         0          0          0          0          0      19766
-        10      17929          0          0     0.0776       5324
-Loop time of 0.077626 on 1 procs
-
-Solve time (%) = 0.0070138 (9.03537)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00146031 (1.88122)
-Outpt time (%) = 0.00415015 (5.34634)
-App   time (%) = 0.0614648 (79.1807)
-Other time (%) = 0.00353694 (4.55639)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        10      17929          0          0          0       5324
-        20      24582          0          0     0.0279       4750
-Loop time of 0.027904 on 1 procs
-
-Solve time (%) = 0.00271416 (9.72676)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000461817 (1.65502)
-Outpt time (%) = 0.0042181 (15.1165)
-App   time (%) = 0.0191288 (68.5521)
-Other time (%) = 0.00138116 (4.94967)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        20      24582          0          0          0       4750
-        30      30109          0          0     0.0234       4264
-Loop time of 0.023375 on 1 procs
-
-Solve time (%) = 0.00216675 (9.2695)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000342846 (1.46672)
-Outpt time (%) = 0.00416183 (17.8046)
-App   time (%) = 0.015563 (66.5796)
-Other time (%) = 0.00114059 (4.87954)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        30      30109          0          0          0       4264
-        40      35032          0          0     0.0208       3880
-Loop time of 0.020786 on 1 procs
-
-Solve time (%) = 0.0019896 (9.57182)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000316858 (1.52438)
-Outpt time (%) = 0.00413609 (19.8984)
-App   time (%) = 0.0132952 (63.962)
-Other time (%) = 0.00104833 (5.04341)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        40      35032          0          0          0       3880
-        50      39543          0          0     0.0193       3784
-Loop time of 0.0193491 on 1 procs
-
-Solve time (%) = 0.00185919 (9.60865)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000333071 (1.72138)
-Outpt time (%) = 0.00412297 (21.3083)
-App   time (%) = 0.0120728 (62.3946)
-Other time (%) = 0.000961065 (4.96698)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        50      39543          0          0          0       3784
-        60      43899          0          0     0.0187       3706
-Loop time of 0.018713 on 1 procs
-
-Solve time (%) = 0.00176001 (9.40526)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000314474 (1.68051)
-Outpt time (%) = 0.00413895 (22.118)
-App   time (%) = 0.0116153 (62.0706)
-Other time (%) = 0.000884295 (4.72556)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        60      43899          0          0          0       3706
-        70      48028          0          0     0.0179       3392
-Loop time of 0.0178769 on 1 procs
-
-Solve time (%) = 0.00174618 (9.76781)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000296593 (1.65909)
-Outpt time (%) = 0.00414801 (23.2032)
-App   time (%) = 0.0108221 (60.5367)
-Other time (%) = 0.000864029 (4.83322)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        70      48028          0          0          0       3392
-        80      51900          0          0      0.017       3208
-Loop time of 0.0169971 on 1 procs
-
-Solve time (%) = 0.00157022 (9.23819)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000290394 (1.70849)
-Outpt time (%) = 0.00416803 (24.522)
-App   time (%) = 0.0101995 (60.0076)
-Other time (%) = 0.0007689 (4.52371)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        80      51900          0          0          0       3208
-        90      55450          0          0     0.0159       3162
-Loop time of 0.0158761 on 1 procs
-
-Solve time (%) = 0.0014894 (9.38143)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000301123 (1.89671)
-Outpt time (%) = 0.00413799 (26.0644)
-App   time (%) = 0.00924802 (58.2514)
-Other time (%) = 0.00069952 (4.40613)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        90      55450          0          0          0       3162
-       100      59009          0          0     0.0158       3038
-Loop time of 0.0158172 on 1 procs
-
-Solve time (%) = 0.00142503 (9.00938)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000296831 (1.87664)
-Outpt time (%) = 0.00412178 (26.0589)
-App   time (%) = 0.00923729 (58.4004)
-Other time (%) = 0.000736237 (4.65467)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       100      59009          0          0          0       3038
-       110      62454          0          0     0.0155       3066
-Loop time of 0.015537 on 1 procs
-
-Solve time (%) = 0.00135612 (8.72834)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000293732 (1.89053)
-Outpt time (%) = 0.00415182 (26.7221)
-App   time (%) = 0.00904965 (58.2457)
-Other time (%) = 0.000685692 (4.41328)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       110      62454          0          0          0       3066
-       120      65856          0          0     0.0152       2898
-Loop time of 0.0152211 on 1 procs
-
-Solve time (%) = 0.00139046 (9.13505)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000291109 (1.91253)
-Outpt time (%) = 0.0041492 (27.2595)
-App   time (%) = 0.00871038 (57.2257)
-Other time (%) = 0.00067997 (4.46728)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       120      65856          0          0          0       2898
-       130      68856          0          0     0.0137       2798
-Loop time of 0.0137191 on 1 procs
-
-Solve time (%) = 0.00130701 (9.52695)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000296831 (2.16364)
-Outpt time (%) = 0.00412989 (30.1032)
-App   time (%) = 0.00742817 (54.1448)
-Other time (%) = 0.000557184 (4.06138)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       130      68856          0          0          0       2798
-       140      71967          0          0     0.0141       2700
-Loop time of 0.0141542 on 1 procs
-
-Solve time (%) = 0.00132799 (9.38232)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000284195 (2.00785)
-Outpt time (%) = 0.00414681 (29.2974)
-App   time (%) = 0.00777125 (54.9042)
-Other time (%) = 0.000623941 (4.40817)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       140      71967          0          0          0       2700
-       150      74773          0          0     0.0132       2644
-Loop time of 0.0131881 on 1 procs
-
-Solve time (%) = 0.00111961 (8.48956)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000277758 (2.10612)
-Outpt time (%) = 0.00413394 (31.3459)
-App   time (%) = 0.00711513 (53.951)
-Other time (%) = 0.000541687 (4.10738)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       150      74773          0          0          0       2644
-       160      77662          0          0     0.0134       2616
-Loop time of 0.0133891 on 1 procs
-
-Solve time (%) = 0.00116301 (8.68621)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00027895 (2.08341)
-Outpt time (%) = 0.00415397 (31.025)
-App   time (%) = 0.00725079 (54.1544)
-Other time (%) = 0.000542402 (4.05107)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       160      77662          0          0          0       2616
-       170      80475          0          0     0.0131       2538
-Loop time of 0.0130939 on 1 procs
-
-Solve time (%) = 0.00108457 (8.28296)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000279665 (2.13583)
-Outpt time (%) = 0.00412798 (31.5259)
-App   time (%) = 0.00700951 (53.5324)
-Other time (%) = 0.000592232 (4.52294)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       170      80475          0          0          0       2538
-       180      83407          0          0     0.0136       2660
-Loop time of 0.0136199 on 1 procs
-
-Solve time (%) = 0.00117278 (8.61079)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000262737 (1.92907)
-Outpt time (%) = 0.00413108 (30.3312)
-App   time (%) = 0.0074532 (54.7229)
-Other time (%) = 0.0006001 (4.40605)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       180      83407          0          0          0       2660
-       190      86407          0          0     0.0138       2656
-Loop time of 0.013859 on 1 procs
-
-Solve time (%) = 0.00119066 (8.59124)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000247717 (1.7874)
-Outpt time (%) = 0.00414801 (29.93)
-App   time (%) = 0.00767326 (55.3665)
-Other time (%) = 0.000599384 (4.32486)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       190      86407          0          0          0       2656
-       200      88961          0          0     0.0124       2374
-Loop time of 0.0124531 on 1 procs
-
-Solve time (%) = 0.00107932 (8.6671)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000233412 (1.87433)
-Outpt time (%) = 0.00414777 (33.3072)
-App   time (%) = 0.00648117 (52.0447)
-Other time (%) = 0.000511408 (4.10668)
diff --git a/couple/lammps_spparks/log.spparks.4 b/couple/lammps_spparks/log.spparks.4
deleted file mode 100644
index e245935e3a..0000000000
--- a/couple/lammps_spparks/log.spparks.4
+++ /dev/null
@@ -1,271 +0,0 @@
-SPPARKS (26 Aug 2010)
-# SPPARKS input for coupling MD/MC
-
-seed		 56789
-
-app_style	 potts/strain 100
-
-dimension	 2
-lattice		 sq/8n 1.0
-region		 box block 0 50 0 50 -0.5 0.5
-create_box	 box
-Created box = (0 0 -0.5) to (50 50 0.5)
-  2 by 2 by 1 processor grid
-create_sites	 box
-Creating sites ...
-  2500 sites
-  2500 sites have 8 neighbors
-set		 site range 1 100
-  2500 settings made for site
-set		 d1 value 0.0
-  2500 settings made for d1
-
-sector		 yes
-solve_style      tree
-
-diag_style       energy
-
-temperature	 1.0
-
-stats            10.0
-dump             1 10.0 dump.mc
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-         0          0          0          0          0      19766
-        10      18695          0          0      0.024       5696
-Loop time of 0.0240365 on 4 procs
-
-Solve time (%) = 0.0017997 (7.48737)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00263286 (10.9536)
-Outpt time (%) = 0.00416493 (17.3275)
-App   time (%) = 0.0137114 (57.044)
-Other time (%) = 0.00172764 (7.18756)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        10      18695          0          0          0       5696
-        20      25730          0          0     0.0114       4806
-Loop time of 0.0113776 on 4 procs
-
-Solve time (%) = 0.000647247 (5.68877)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.0013088 (11.5033)
-Outpt time (%) = 0.00417346 (36.6812)
-App   time (%) = 0.0045594 (40.0733)
-Other time (%) = 0.000688732 (6.05338)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        20      25730          0          0          0       4806
-        30      31377          0          0    0.00985       4308
-Loop time of 0.00987101 on 4 procs
-
-Solve time (%) = 0.000525832 (5.32704)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.0012235 (12.3949)
-Outpt time (%) = 0.00415748 (42.1181)
-App   time (%) = 0.00343758 (34.825)
-Other time (%) = 0.000526607 (5.33489)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        30      31377          0          0          0       4308
-        40      36311          0          0     0.0092       3840
-Loop time of 0.00922179 on 4 procs
-
-Solve time (%) = 0.000474155 (5.14168)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00114667 (12.4344)
-Outpt time (%) = 0.00414455 (44.943)
-App   time (%) = 0.00293165 (31.7905)
-Other time (%) = 0.000524759 (5.69043)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        40      36311          0          0          0       3840
-        50      40886          0          0    0.00891       3534
-Loop time of 0.0089252 on 4 procs
-
-Solve time (%) = 0.000433862 (4.86109)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00113171 (12.68)
-Outpt time (%) = 0.00413698 (46.3517)
-App   time (%) = 0.00268257 (30.0561)
-Other time (%) = 0.000540078 (6.05116)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        50      40886          0          0          0       3534
-        60      44888          0          0    0.00831       3306
-Loop time of 0.00833625 on 4 procs
-
-Solve time (%) = 0.000383437 (4.59963)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00106108 (12.7285)
-Outpt time (%) = 0.00413227 (49.5699)
-App   time (%) = 0.00232393 (27.8774)
-Other time (%) = 0.000435531 (5.22455)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        60      44888          0          0          0       3306
-        70      48583          0          0    0.00806       3078
-Loop time of 0.0080772 on 4 procs
-
-Solve time (%) = 0.000353277 (4.37375)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00102895 (12.739)
-Outpt time (%) = 0.0041061 (50.8357)
-App   time (%) = 0.00213838 (26.4742)
-Other time (%) = 0.000450492 (5.57732)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        70      48583          0          0          0       3078
-        80      52044          0          0    0.00786       2998
-Loop time of 0.00788343 on 4 procs
-
-Solve time (%) = 0.000333607 (4.23175)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00101435 (12.8669)
-Outpt time (%) = 0.00420028 (53.2799)
-App   time (%) = 0.00198931 (25.234)
-Other time (%) = 0.000345886 (4.3875)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        80      52044          0          0          0       2998
-        90      55352          0          0     0.0083       3026
-Loop time of 0.00831437 on 4 procs
-
-Solve time (%) = 0.00031358 (3.77154)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00111783 (13.4445)
-Outpt time (%) = 0.00467652 (56.2462)
-App   time (%) = 0.00188529 (22.6751)
-Other time (%) = 0.00032115 (3.86259)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-        90      55352          0          0          0       3026
-       100      58494          0          0    0.00733       2742
-Loop time of 0.00735307 on 4 procs
-
-Solve time (%) = 0.000297189 (4.0417)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000801027 (10.8938)
-Outpt time (%) = 0.00418043 (56.8529)
-App   time (%) = 0.00179577 (24.422)
-Other time (%) = 0.000278652 (3.7896)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       100      58494          0          0          0       2742
-       110      61498          0          0    0.00732       2636
-Loop time of 0.00733691 on 4 procs
-
-Solve time (%) = 0.000282168 (3.84587)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000877678 (11.9625)
-Outpt time (%) = 0.00414526 (56.4987)
-App   time (%) = 0.00174332 (23.7609)
-Other time (%) = 0.000288486 (3.93199)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       110      61498          0          0          0       2636
-       120      64343          0          0    0.00719       2518
-Loop time of 0.00721735 on 4 procs
-
-Solve time (%) = 0.000270605 (3.74937)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00078702 (10.9046)
-Outpt time (%) = 0.00416625 (57.7254)
-App   time (%) = 0.00162369 (22.497)
-Other time (%) = 0.000369787 (5.12359)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       120      64343          0          0          0       2518
-       130      66901          0          0    0.00709       2480
-Loop time of 0.00710845 on 4 procs
-
-Solve time (%) = 0.000247002 (3.47476)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00100386 (14.1221)
-Outpt time (%) = 0.00416774 (58.6307)
-App   time (%) = 0.00143349 (20.166)
-Other time (%) = 0.00025636 (3.60641)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       130      66901          0          0          0       2480
-       140      69617          0          0    0.00723       2462
-Loop time of 0.00725645 on 4 procs
-
-Solve time (%) = 0.000262678 (3.61992)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000848353 (11.691)
-Outpt time (%) = 0.00418752 (57.7076)
-App   time (%) = 0.00152171 (20.9704)
-Other time (%) = 0.000436187 (6.01102)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       140      69617          0          0          0       2462
-       150      72516          0          0     0.0077       2368
-Loop time of 0.00771403 on 4 procs
-
-Solve time (%) = 0.000279188 (3.61922)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00115103 (14.9212)
-Outpt time (%) = 0.00420797 (54.5495)
-App   time (%) = 0.00164241 (21.2911)
-Other time (%) = 0.000433445 (5.61892)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       150      72516          0          0          0       2368
-       160      75201          0          0    0.00745       2384
-Loop time of 0.00747746 on 4 procs
-
-Solve time (%) = 0.00026089 (3.48901)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00115579 (15.457)
-Outpt time (%) = 0.00416714 (55.7293)
-App   time (%) = 0.0015164 (20.2796)
-Other time (%) = 0.000377238 (5.045)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       160      75201          0          0          0       2384
-       170      77794          0          0    0.00709       2286
-Loop time of 0.00710869 on 4 procs
-
-Solve time (%) = 0.000261724 (3.68175)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000879705 (12.3751)
-Outpt time (%) = 0.00419676 (59.0371)
-App   time (%) = 0.00145274 (20.4362)
-Other time (%) = 0.000317752 (4.46992)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       170      77794          0          0          0       2286
-       180      80320          0          0    0.00723       2186
-Loop time of 0.00725418 on 4 procs
-
-Solve time (%) = 0.000241041 (3.32279)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.00100464 (13.8491)
-Outpt time (%) = 0.00413877 (57.0535)
-App   time (%) = 0.00144053 (19.8579)
-Other time (%) = 0.000429213 (5.91677)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       180      80320          0          0          0       2186
-       190      82621          0          0    0.00686       2204
-Loop time of 0.00687295 on 4 procs
-
-Solve time (%) = 0.000222385 (3.23565)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000860512 (12.5203)
-Outpt time (%) = 0.00418121 (60.8357)
-App   time (%) = 0.00126499 (18.4053)
-Other time (%) = 0.000343859 (5.00308)
-run 10Setting up run ...
-      Time    Naccept    Nreject    Nsweeps        CPU     Energy
-       190      82621          0          0          0       2204
-       200      84907          0          0    0.00681       2276
-Loop time of 0.0068413 on 4 procs
-
-Solve time (%) = 0.000233412 (3.4118)
-Update time (%) = 0 (0)
-Comm  time (%) = 0.000758171 (11.0823)
-Outpt time (%) = 0.00421125 (61.5562)
-App   time (%) = 0.00125164 (18.2953)
-Other time (%) = 0.000386834 (5.65439)
diff --git a/couple/lammps_spparks/spkpath.h b/couple/lammps_spparks/spkpath.h
deleted file mode 100644
index 2c1d959829..0000000000
--- a/couple/lammps_spparks/spkpath.h
+++ /dev/null
@@ -1 +0,0 @@
-#define SPKPATH /home/sjplimp/spparks
diff --git a/couple/library/Makefile.g++ b/couple/library/Makefile.g++
deleted file mode 100644
index 07e5807680..0000000000
--- a/couple/library/Makefile.g++
+++ /dev/null
@@ -1,42 +0,0 @@
-# Makefile for coupling library
-
-SHELL = /bin/sh
-
-# System-specific settings
-
-CC =		g++
-CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK
-DEPFLAGS =	-M
-LINK =		g++
-LINKFLAGS =	-g -O
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SIZE =		size
-
-# Files
-
-LIB = 	libcouple.a
-SRC =	$(wildcard *.cpp)
-INC =	$(wildcard *.h)
-OBJ = 	$(SRC:.cpp=.o)
-
-# Targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-
-clean:
-	rm $(LIB) *.o *.d
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-include $(DEPENDS)
diff --git a/couple/library/README b/couple/library/README
deleted file mode 100644
index 6bf0e6e6e4..0000000000
--- a/couple/library/README
+++ /dev/null
@@ -1,16 +0,0 @@
-This directory has a small collection of routines, useful for
-exchanging data between 2 codes being run together as a coupled
-application.  It is used by the LAMMPS <-> Quest and LAMMPS <->
-SPPARKS applications in 2 sister directories.
-
-The library dir has a Makefile (which you may need to edit for your
-box).  If you type
-
-g++ -f Makefile.g++
-
-you should create libcouple.a, which the other coupled applications
-link to.
-
-Note that the library uses MPI, so the Makefile you use needs to
-include a path to the MPI include file, if it is not someplace
-the compiler will find it.
diff --git a/couple/library/error.cpp b/couple/library/error.cpp
deleted file mode 100644
index c70ec26f93..0000000000
--- a/couple/library/error.cpp
+++ /dev/null
@@ -1,42 +0,0 @@
-#include "mpi.h"
-#include "stdlib.h"
-#include "stdio.h"
-#include "error.h"
-
-/* ---------------------------------------------------------------------- */
-
-Error::Error(MPI_Comm caller)
-{
-  comm = caller;
-  MPI_Comm_rank(comm,&me);
-}
-
-/* ----------------------------------------------------------------------
-   called by all procs
-------------------------------------------------------------------------- */
-
-void Error::all(const char *str)
-{
-  if (me == 0) printf("ERROR: %s\n",str);
-  MPI_Finalize();
-  exit(1);
-}
-
-/* ----------------------------------------------------------------------
-   called by one proc
-------------------------------------------------------------------------- */
-
-void Error::one(const char *str)
-{
-  printf("ERROR on proc %d: %s\n",me,str);
-  MPI_Abort(comm,1);
-}
-
-/* ----------------------------------------------------------------------
-   called by one proc
-------------------------------------------------------------------------- */
-
-void Error::warning(const char *str)
-{
-  printf("WARNING: %s\n",str);
-}
diff --git a/couple/library/error.h b/couple/library/error.h
deleted file mode 100644
index f62f620585..0000000000
--- a/couple/library/error.h
+++ /dev/null
@@ -1,19 +0,0 @@
-#ifndef ERROR_H
-#define ERROR_H
-
-#include "mpi.h"
-
-class Error {
- public:
-  Error(MPI_Comm);
-
-  void all(const char *);
-  void one(const char *);
-  void warning(const char *);
-
- private:
-  MPI_Comm comm;
-  int me;
-};
-
-#endif
diff --git a/couple/library/files.cpp b/couple/library/files.cpp
deleted file mode 100644
index 83464deb32..0000000000
--- a/couple/library/files.cpp
+++ /dev/null
@@ -1,48 +0,0 @@
-#include "stdio.h"
-#include "string.h"
-#include "files.h"
-
-#define MAXLINE 256
-
-/* ---------------------------------------------------------------------- */
-
-void replace(char *file, char *header, int n, char **lines)
-{
-  FILE *fpr = fopen(file,"r");
-  FILE *fpw = fopen("tmp.file","w");
-
-  char line[MAXLINE];
-  while (fgets(line,MAXLINE,fpr)) {
-    if (strstr(line,header)) {
-      fprintf(fpw,"%s",line);
-      for (int i = 0; i < n; i++) {
-	fgets(line,MAXLINE,fpr);
-	fprintf(fpw,"%s",lines[i]);
-      }
-    } else fprintf(fpw,"%s",line);
-  }
-
-  fclose(fpr);
-  fclose(fpw);
-  rename("tmp.file",file);
-}
-
-/* ---------------------------------------------------------------------- */
-
-char **extract(char *file, char *header, int n, char **lines)
-{
-  FILE *fp = fopen(file,"r");
-
-  char line[MAXLINE];
-  while (fgets(line,MAXLINE,fp)) {
-    if (strstr(line,header)) {
-      for (int i = 0; i < n; i++) {
-	fgets(line,MAXLINE,fp);
-	sprintf(lines[i],"%s",line);
-      }
-      break;
-    }
-  }
-
-  fclose(fp);
-}
diff --git a/couple/library/files.h b/couple/library/files.h
deleted file mode 100644
index 75812d2991..0000000000
--- a/couple/library/files.h
+++ /dev/null
@@ -1,2 +0,0 @@
-void replace(char *, char *, int, char **);
-char **extract(char *, char *, int, char **);
diff --git a/couple/library/irregular.cpp b/couple/library/irregular.cpp
deleted file mode 100644
index aea9b8332c..0000000000
--- a/couple/library/irregular.cpp
+++ /dev/null
@@ -1,393 +0,0 @@
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "irregular.h"
-#include "memory.h"
-#include "error.h"
-
-#define MAX(A,B) ((A) > (B)) ? (A) : (B)
-
-enum{UNSET,SET};
-enum{NONE,SAME,VARYING};
-
-/* ---------------------------------------------------------------------- */
-
-Irregular::Irregular(MPI_Comm caller)
-{
-  comm = caller;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-
-  memory = new Memory(comm);
-  error = new Error(comm);
-
-  init();
-
-  patternflag = UNSET;
-  sizestyle = NONE;
-}
-
-/* ---------------------------------------------------------------------- */
-
-Irregular::~Irregular()
-{
-  delete memory;
-  delete error;
-  deallocate();
-}
-
-/* ----------------------------------------------------------------------
-  n = # of datums contributed by this proc
-  proclist = which proc each datum is to be sent to
-------------------------------------------------------------------------- */
-
-void Irregular::pattern(int n, int *proclist)
-{
-  // free any previous irregular info
-
-  deallocate();
-  init();
-
-  patternflag = SET;
-  sizestyle = NONE;
-
-  ndatumsend = n;
-
-  // list = 1 for procs I send to, including self
-  // nrecv = # of messages I receive, not including self
-  // self = 0 if no data for self, 1 if there is
-
-  int *list = new int[nprocs];
-  int *counts = new int[nprocs];
-
-  for (int i = 0; i < nprocs; i++) {
-    list[i] = 0;
-    counts[i] = 1;
-  }
-
-  for (int i = 0; i < n; i++) list[proclist[i]] = 1;
-  MPI_Reduce_scatter(list,&nrecv,counts,MPI_INT,MPI_SUM,comm);
-
-  self = 0;
-  if (list[me]) self = 1;
-  if (self) nrecv--;
-
-  // storage for recv info, not including self
-
-  recvproc = new int[nrecv];
-  recvcount = new int[nrecv];
-  recvsize = new int[nrecv];
-  request = new MPI_Request[nrecv];
-  status = new MPI_Status[nrecv];
-
-  // list = # of datums to send to each proc, including self
-  // nsend = # of messages I send, not including self
-  
-  for (int i = 0; i < nprocs; i++) list[i] = 0;
-  for (int i = 0; i < n; i++) list[proclist[i]]++;
-
-  nsend = 0;
-  for (int i = 0; i < nprocs; i++) if (list[i] > 0) nsend++;
-  if (self) nsend--;
-
-  // storage for send info, including self
-
-  sendproc = new int[nsend+self];
-  sendcount = new int[nsend+self];
-  sendsize = new int[nsend+self];
-  sendindices = (int *) memory->smalloc(n*sizeof(int),"sendindices");
-
-  // setup sendprocs and sendcounts, including self
-  // each proc begins with iproc > me, and continues until iproc = me
-  // list ends up with pointer to which send that proc is associated with
-
-  int iproc = me;
-  int isend = 0;
-  for (int i = 0; i < nprocs; i++) {
-    iproc++;
-    if (iproc == nprocs) iproc = 0;
-    if (list[iproc] > 0) {
-      sendproc[isend] = iproc;
-      sendcount[isend] = list[iproc];
-      list[iproc] = isend;
-      isend++;
-    }
-  }
-
-  // post all receives for datum counts
-
-  for (int i = 0; i < nrecv; i++)
-    MPI_Irecv(&recvcount[i],1,MPI_INT,MPI_ANY_SOURCE,0,comm,&request[i]);
-
-  // barrier to insure receives are posted
-
-  MPI_Barrier(comm);
-
-  // send each datum count, packing buf with needed datums
-
-  for (int i = 0; i < nsend; i++)
-    MPI_Send(&sendcount[i],1,MPI_INT,sendproc[i],0,comm);
-
-  // insure all MPI_ANY_SOURCE messages are received
-  // set recvproc
-
-  if (nrecv) MPI_Waitall(nrecv,request,status);
-  for (int i = 0; i < nrecv; i++) recvproc[i] = status[i].MPI_SOURCE;
-
-  // ndatumrecv = total datums received, including self
-
-  ndatumrecv = 0;
-  for (int i = 0; i < nrecv; i++)
-    ndatumrecv += recvcount[i];
-  if (self) ndatumrecv += sendcount[nsend];
-
-  // setup sendindices, including self
-  // counts = offset into sendindices for each proc I send to
-  // let sc0 = sendcount[0], sc1 = sendcount[1], etc
-  // sendindices[0:sc0-1] = indices of datums in 1st message
-  // sendindices[sc0:sc0+sc1-1] = indices of datums in 2nd message, etc
-
-  counts[0] = 0;
-  for (int i = 1; i < nsend+self; i++)
-    counts[i] = counts[i-1] + sendcount[i-1];
-
-  for (int i = 0; i < n; i++) {
-    isend = list[proclist[i]];
-    sendindices[counts[isend]++] = i;
-  }
-
-  // clean up
-
-  delete [] counts;
-  delete [] list;
-}
-
-/* ----------------------------------------------------------------------
-  n = size of each received datum
-  return total size in bytes of received data on this proc
-------------------------------------------------------------------------- */
-
-int Irregular::size(int n)
-{
-  if (patternflag == UNSET) error->all("Cannot size without pattern");
-  sizestyle = SAME;
-
-  nsize = n;
-
-  nsendmax = 0;
-  for (int i = 0; i < nsend+self; i++) {
-    sendsize[i] = nsize * sendcount[i];
-    if (i < nsend) nsendmax = MAX(nsendmax,sendsize[i]);
-  }
-
-  for (int i = 0; i < nrecv; i++) recvsize[i] = nsize * recvcount[i];
-  nbytesrecv = nsize * ndatumrecv;
-
-  return nbytesrecv;
-}
-
-/* ----------------------------------------------------------------------
-  slength,rlength = size of each datum to send and recv
-  soffset = offset into eventual buffer of send data for each datum
-  soffset can be NULL, in which case will build sendoffset from slength
-  return total size in bytes of received data on this proc
-------------------------------------------------------------------------- */
-
-int Irregular::size(int *slength, int *soffset, int *rlength)
-{
-  if (patternflag == UNSET) error->all("Cannot size without pattern");
-  sizestyle = VARYING;
-
-  // store local copy of pointers to send lengths/offsets
-  // if soffset not provided, create local copy from slength
-
-  sendsizedatum = slength;
-
-  if (soffset == NULL) {
-    sendoffsetflag = 1;
-    sendoffset = (int *) memory->smalloc(ndatumsend*sizeof(int),"sendoffset");
-
-    if (ndatumsend) sendoffset[0] = 0;
-    for (int i = 1; i < ndatumsend; i++)
-      sendoffset[i] = sendoffset[i-1] + sendsizedatum[i-1];
-
-  } else {
-    if (sendoffsetflag) memory->sfree(sendoffset);
-    sendoffsetflag = 0;
-    sendoffset = soffset;
-  }
-
-  nsendmax = 0;
-  int m = 0;
-  for (int i = 0; i < nsend+self; i++) {
-    sendsize[i] = 0;
-    for (int j = 0; j < sendcount[i]; j++)
-      sendsize[i] += sendsizedatum[sendindices[m++]];
-    if (i < nsend) nsendmax = MAX(nsendmax,sendsize[i]);
-  }
-
-  nbytesrecv = 0;
-  m = 0;
-  for (int i = 0; i < nrecv; i++) {
-    recvsize[i] = 0;
-    for (int j = 0; j < recvcount[i]; j++) recvsize[i] += rlength[m++];
-    nbytesrecv += recvsize[i];
-  }
-  if (self) nbytesrecv += sendsize[nsend];
-
-  return nbytesrecv;
-}
-
-/* ----------------------------------------------------------------------
-  wrapper on 2 versions of exchange
-------------------------------------------------------------------------- */
-
-void Irregular::exchange(char *sendbuf, char *recvbuf)
-{
-  if (sizestyle == SAME) exchange_same(sendbuf,recvbuf);
-  else if (sizestyle == VARYING) exchange_varying(sendbuf,recvbuf);
-  else error->all("Irregular size was not set");
-}
-
-/* ----------------------------------------------------------------------
-  sendbuf = data to send
-  recvbuf = buffer to recv all data into
-  requires nsize,nsendmax,recvsize,sendsize be setup by size(int)
-------------------------------------------------------------------------- */
-
-void Irregular::exchange_same(char *sendbuf, char *recvbuf)
-{
-  // post all receives
-
-  int recvoffset = 0;
-  for (int irecv = 0; irecv < nrecv; irecv++) {
-    MPI_Irecv(&recvbuf[recvoffset],recvsize[irecv],MPI_BYTE,
-    	      recvproc[irecv],0,comm,&request[irecv]);
-    recvoffset += recvsize[irecv];
-  }
-
-  // malloc buf for largest send
-
-  char *buf = (char *) memory->smalloc(nsendmax,"buf");
-
-  // barrier to insure receives are posted
-
-  MPI_Barrier(comm);
-
-  // send each message, packing buf with needed datums
-
-  int m = 0;
-  for (int isend = 0; isend < nsend; isend++) {
-    int bufoffset = 0;
-    for (int i = 0; i < sendcount[isend]; i++) {
-      memcpy(&buf[bufoffset],&sendbuf[nsize*sendindices[m++]],nsize);
-      bufoffset += nsize;
-    }
-    MPI_Send(buf,sendsize[isend],MPI_BYTE,sendproc[isend],0,comm);
-  }       
-
-  // copy self data directly from sendbuf to recvbuf
-
-  if (self)
-    for (int i = 0; i < sendcount[nsend]; i++) {
-      memcpy(&recvbuf[recvoffset],&sendbuf[nsize*sendindices[m++]],nsize);
-      recvoffset += nsize;
-    }
-
-  // free send buffer
-
-  memory->sfree(buf);
-
-  // wait on all incoming messages
-
-  if (nrecv) MPI_Waitall(nrecv,request,status);
-}
-
-/* ----------------------------------------------------------------------
-  sendbuf = data to send
-  recvbuf = buffer to recv all data into
-  requires nsendmax,recvsize,sendsize,sendoffset,sendsizedatum
-    be setup by size(int *, int *)
-------------------------------------------------------------------------- */
-
-void Irregular::exchange_varying(char *sendbuf, char *recvbuf)
-{
-  // post all receives
-
-  int recvoffset = 0;
-  for (int irecv = 0; irecv < nrecv; irecv++) {
-    MPI_Irecv(&recvbuf[recvoffset],recvsize[irecv],MPI_BYTE,
-    	      recvproc[irecv],0,comm,&request[irecv]);
-    recvoffset += recvsize[irecv];
-  }
-
-  // malloc buf for largest send
-
-  char *buf = (char *) memory->smalloc(nsendmax,"buf");
-
-  // barrier to insure receives are posted
-
-  MPI_Barrier(comm);
-
-  // send each message, packing buf with needed datums
-
-  int index;
-  int m = 0;
-  for (int isend = 0; isend < nsend; isend++) {
-    int bufoffset = 0;
-    for (int i = 0; i < sendcount[isend]; i++) {
-      index = sendindices[m++];
-      memcpy(&buf[bufoffset],&sendbuf[sendoffset[index]],sendsizedatum[index]);
-      bufoffset += sendsizedatum[index];
-    }
-    MPI_Send(buf,sendsize[isend],MPI_BYTE,sendproc[isend],0,comm);
-  }
-
-  // copy self data directly from sendbuf to recvbuf
-
-  if (self)
-    for (int i = 0; i < sendcount[nsend]; i++) {
-      index = sendindices[m++];
-      memcpy(&recvbuf[recvoffset],&sendbuf[sendoffset[index]],
-	     sendsizedatum[index]);
-      recvoffset += sendsizedatum[index];
-    }
-
-  // free send buffer
-
-  memory->sfree(buf);
-
-  // wait on all incoming messages
-
-  if (nrecv) MPI_Waitall(nrecv,request,status);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Irregular::init()
-{
-  sendoffsetflag = 0;
-  sendproc = sendcount = sendsize = sendindices = NULL;
-  sendoffset = NULL;
-  recvproc = recvcount = recvsize = NULL;
-  request = NULL;
-  status = NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Irregular::deallocate()
-{
-  delete [] sendproc;
-  delete [] sendcount;
-  delete [] sendsize;
-  memory->sfree(sendindices);
-  if (sendoffsetflag) memory->sfree(sendoffset);
-
-  delete [] recvproc;
-  delete [] recvcount;
-  delete [] recvsize;
-
-  delete [] request;
-  delete [] status;
-}
diff --git a/couple/library/irregular.h b/couple/library/irregular.h
deleted file mode 100644
index ea649533ae..0000000000
--- a/couple/library/irregular.h
+++ /dev/null
@@ -1,58 +0,0 @@
-#ifndef IRREGULAR_H
-#define IRREGULAR_H
-
-#include "mpi.h"
-
-class Irregular {
- public:
-  Irregular(MPI_Comm);
-  ~Irregular();
-
-  void pattern(int, int *);
-  int size(int);
-  int size(int *, int *, int *);
-  void exchange(char *, char *);
-
- private:
-  int me,nprocs;
-
-  int patternflag;           // UNSET,SET
-  int sizestyle;             // NONE,SAME,VARYING
-
-  int self;                  // 0 = no data to copy to self, 1 = yes
-
-  int ndatumsend;            // # of datums to send w/ self
-  int ndatumrecv;            // # of datums to recv w/ self
-  int nbytesrecv;            // total bytes in received data w/ self
-  int nsend;                 // # of messages to send w/out self
-  int nrecv;                 // # of messages to recv w/out self
-  int nsendmax;              // # of bytes in largest send message, w/out self
-
-  int *sendproc;             // list of procs to send to w/out self
-  int *sendcount;            // # of datums to send to each proc w/ self
-  int *sendsize;             // # of bytes to send to each proc w/ self
-  int *sendindices;          // indices of datums to send to each proc w/ self
-
-  int nsize;                 // size of every datum in bytes (SAME)
-  int *sendsizedatum;        // bytes in each datum to send w/ self (VARYING)
-  int *sendoffset;           // byte offset to where each datum starts w/ self
-  int sendoffsetflag;        // 1 if allocated sendoffset, 0 if passed in
-
-  int *recvproc;             // list of procs to recv from w/out self
-  int *recvcount;            // # of datums to recv from each proc w/out self
-  int *recvsize;             // # of bytes to recv from each proc w/out self
-
-  MPI_Request *request;      // MPI requests for posted recvs
-  MPI_Status *status;        // MPI statuses for Waitall
-  MPI_Comm comm;             // MPI communicator for all communication
-
-  class Memory *memory;
-  class Error *error;
-
-  void exchange_same(char *, char *);
-  void exchange_varying(char *, char *);
-  void init();
-  void deallocate();
-};
-
-#endif
diff --git a/couple/library/lammps_data_write.cpp b/couple/library/lammps_data_write.cpp
deleted file mode 100644
index 7490537ee5..0000000000
--- a/couple/library/lammps_data_write.cpp
+++ /dev/null
@@ -1,249 +0,0 @@
-#include "stdlib.h"
-#include "string.h"
-#include "lammps_data_write.h"
-#include "memory.h"
-#include "error.h"
-
-#define DELTA 4;
-
-enum{INT,DOUBLE,DOUBLE2};
-
-/* ---------------------------------------------------------------------- */
-
-LAMMPSDataWrite::LAMMPSDataWrite(MPI_Comm caller_comm) : Send2One(caller_comm)
-{
-  outfile = NULL;
-
-  nheader = maxheader = 0;
-  format = NULL;
-  headtype = NULL;
-  ihead = NULL;
-  dhead = NULL;
-  ddhead = NULL;
-
-  nper = maxper = 0;
-  atomtype = NULL;
-  ivec = NULL;
-  dvec = NULL;
-  stride = NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-LAMMPSDataWrite::~LAMMPSDataWrite()
-{
-  delete [] outfile;
-
-  for (int i = 0; i < nheader; i++) delete [] format[i];
-  memory->sfree(format);
-  memory->sfree(headtype);
-  memory->sfree(ihead);
-  memory->sfree(dhead);
-  memory->destroy_2d_double_array(ddhead);
-
-  memory->sfree(atomtype);
-  memory->sfree(ivec);
-  memory->sfree(dvec);
-  memory->sfree(stride);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::pre()
-{
-  if (me == 0) {
-    fp = fopen(outfile,"w");
-    if (fp == NULL)
-      error->one("Could not open data_write output file");
-  }
-
-  if (me == 0) {
-    fprintf(fp,"%s","LAMMPS data file\n\n");
-    for (int i = 0; i < nheader; i++)
-      if (headtype[i] == INT) fprintf(fp,format[i],ihead[i]);
-      else if (headtype[i] == DOUBLE) fprintf(fp,format[i],dhead[i]);
-      else if (headtype[i] == DOUBLE2) fprintf(fp,format[i],
-					       ddhead[i][0],ddhead[i][1]);
-    fprintf(fp,"\nAtoms\n\n");
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int LAMMPSDataWrite::size()
-{
-  return nper*nlocal*sizeof(double);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::pack(char *cbuf)
-{
-  int i,j;
-
-  double *dbuf = (double *) cbuf;
-
-  int m = 0;
-  for (i = 0; i < nlocal; i++)
-    for (j = 0; j < nper; j++) {
-      if (i == 0) {
-	if (atomtype[j] == 0) 
-	  printf("AT %d %d %p %d\n",
-		 atomtype[j],stride[j],ivec[j],ivec[j][0]);
-	else
-	  printf("AT %d %d %p %g\n",
-		 atomtype[j],stride[j],dvec[j],dvec[j][0]);
-      }
-      if (atomtype[j] == INT) dbuf[m++] = ivec[j][i*stride[j]];
-      else if (atomtype[j] == DOUBLE) dbuf[m++] = dvec[j][i*stride[j]];
-    }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::process(int nbuf, char *cbuf)
-{
-  int i,j;
-
-  double *dbuf = (double *) cbuf;
-  int n = nbuf/nper/sizeof(double);
-
-  int m = 0;
-  for (i = 0; i < n; i++) {
-    for (j = 0; j < nper; j++) {
-      double dvalue = dbuf[m++];
-      if (atomtype[j] == INT) fprintf(fp,"%d ",static_cast<int> (dvalue));
-      else if (atomtype[j] == DOUBLE) fprintf(fp,"%g ",dvalue);
-    }
-    fprintf(fp,"\n");
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::post()
-{
-  if (me == 0) fclose(fp);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::file(char *fname)
-{
-  int n = strlen(fname) + 1;
-  outfile = new char[n];
-  strcpy(outfile,fname);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::header(char *str, int ivalue)
-{
-  if (nheader == maxheader) grow_header();
-  int n = strlen(str) + 2;
-  format[nheader] = new char[n];
-  strcpy(format[nheader],str);
-  format[nheader][n-2] = '\n';
-  format[nheader][n-1] = '\0';
-  headtype[nheader] = INT;
-  ihead[nheader] = ivalue;
-  nheader++;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::header(char *str, double dvalue)
-{
-  if (nheader == maxheader) grow_header();
-  int n = strlen(str) + 2;
-  format[nheader] = new char[n];
-  strcpy(format[nheader],str);
-  format[nheader][n-2] = '\n';
-  format[nheader][n-1] = '\0';
-  headtype[nheader] = DOUBLE;
-  dhead[nheader] = dvalue;
-  nheader++;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::header(char *str, double dvalue1, double dvalue2)
-{
-  if (nheader == maxheader) grow_header();
-  int n = strlen(str) + 2;
-  format[nheader] = new char[n];
-  strcpy(format[nheader],str);
-  format[nheader][n-2] = '\n';
-  format[nheader][n-1] = '\0';
-  headtype[nheader] = DOUBLE2;
-  ddhead[nheader][0] = dvalue1;
-  ddhead[nheader][1] = dvalue2;
-  nheader++;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::atoms(int n)
-{
-  nlocal = n;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::atoms(int *vec)
-{
-  if (nper == maxper) grow_peratom();
-  atomtype[nper] = INT;
-  ivec[nper] = vec;
-  stride[nper] = 1;
-  nper++;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::atoms(double *vec)
-{
-  if (nper == maxper) grow_peratom();
-  atomtype[nper] = DOUBLE;
-  dvec[nper] = vec;
-  stride[nper] = 1;
-  nper++;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::atoms(int n, double **vec)
-{
-  if (nper+n >= maxper) grow_peratom();
-  for (int i = 0; i < n; i++) {
-    atomtype[nper] = DOUBLE;
-    dvec[nper] = &vec[0][i];
-    stride[nper] = n;
-    nper++;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::grow_header()
-{
-  int n = maxheader + DELTA;
-  format = (char **) memory->srealloc(format,n*sizeof(char *),"ldw:format");
-  headtype = (int *) memory->srealloc(headtype,n*sizeof(int),"ldw:headtype");
-  ihead = (int *) memory->srealloc(ihead,n*sizeof(int),"ldw:ihead");
-  dhead = (double *) memory->srealloc(dhead,n*sizeof(double),"ldw:dhead");
-  ddhead = memory->grow_2d_double_array(ddhead,n,2,"ldw:ddhead");
-  maxheader = n;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void LAMMPSDataWrite::grow_peratom()
-{
-  int n = maxper + DELTA;
-  atomtype = (int *) memory->srealloc(atomtype,n*sizeof(int *),"ldw:atomtype");
-  ivec = (int **) memory->srealloc(ivec,n*sizeof(int *),"ldw:ihead");
-  dvec = (double **) memory->srealloc(dvec,n*sizeof(double *),"ldw:dhead");
-  stride = (int *) memory->srealloc(stride,n*sizeof(int *),"ldw:stride");
-  maxper = n;
-}
diff --git a/couple/library/lammps_data_write.h b/couple/library/lammps_data_write.h
deleted file mode 100644
index 5eda0f4044..0000000000
--- a/couple/library/lammps_data_write.h
+++ /dev/null
@@ -1,48 +0,0 @@
-#ifndef LAMMPS_DATA_WRITE_H
-#define LAMMPS_DATA_WRITE_H
-
-#include "send2one.h"
-#include "stdio.h"
-
-class LAMMPSDataWrite : public Send2One {
- public:
-  LAMMPSDataWrite(MPI_Comm);
-  ~LAMMPSDataWrite();
-
-  void pre();
-  int size();
-  void pack(char *);
-  void process(int, char *);
-  void post();
-
-  void file(char *);
-  void header(char *, int);
-  void header(char *, double);
-  void header(char *, double, double);
-  void atoms(int);
-  void atoms(int *);
-  void atoms(double *);
-  void atoms(int, double **);
-
- private:
-  char *outfile;
-  int nlocal;
-  FILE *fp;
-
-  int nheader,maxheader;
-  char **format;
-  int *headtype,*ihead;
-  double *dhead;
-  double **ddhead;
-
-  int nper,maxper;
-  int *atomtype;
-  int **ivec;
-  double **dvec;
-  int *stride;
-
-  void grow_header();
-  void grow_peratom();
-};
-
-#endif
diff --git a/couple/library/many2many.cpp b/couple/library/many2many.cpp
deleted file mode 100644
index 69ed866013..0000000000
--- a/couple/library/many2many.cpp
+++ /dev/null
@@ -1,316 +0,0 @@
-#include "mpi.h"
-#include "many2many.h"
-#include "irregular.h"
-#include "memory.h"
-#include "error.h"
-
-#include <map>
-
-#define MAX(A,B) ((A) > (B)) ? (A) : (B)
-
-/* ---------------------------------------------------------------------- */
-
-Many2Many::Many2Many(MPI_Comm caller)
-{
-  comm = caller;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-
-  memory = new Memory(comm);
-  error = new Error(comm);
-
-  src_own = dest_own = NULL;
-  src_off = dest_off = NULL;
-  src_iwork = dest_iwork = NULL;
-  src_dwork = dest_dwork = NULL;
-  irregular = NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-Many2Many::~Many2Many()
-{
-  delete memory;
-  delete error;
-  deallocate();
-}
-
-/* ----------------------------------------------------------------------
-   create a many2many pattern, deallocating any previous pattern
-   each proc will contribute nsrc items with IDs listed in id_src
-   each proc will receive ndest items with IDs listed in id_dest
-   only sets up communication via rendezvous algorithm and Irregular class
-     if id_src does not match id_dest on all procs
-------------------------------------------------------------------------- */
-
-void Many2Many::setup(int nsrc, int *id_src, int ndest, int *id_dest)
-{
-  int i,j,isrc,idest,nsend,nrecv;
-  int *proclist,*work;
-  std::map<int,int> hash;
-  std::map<int,int>::iterator loc;
-
-  // free any previous many2many info
-
-  deallocate();
-
-  // allocate on-proc and off-proc index lists
-
-  src_own = 
-    (int *) memory->smalloc(nsrc*sizeof(int),"many2many:src_own");
-  dest_own = 
-    (int *) memory->smalloc(ndest*sizeof(int),"many2many:dest_own");
-  src_off = 
-    (int *) memory->smalloc(nsrc*sizeof(int),"many2many:src_off");
-  dest_off = 
-    (int *) memory->smalloc(ndest*sizeof(int),"many2many:dest_off");
-
-  // store destination IDs in hash
-
-  for (int i = 0; i < ndest; i++)
-    hash.insert(std::pair<int,int> (id_dest[i],i));
-
-  // src_own, dest_own = list of IDs in both src and dest
-  // nsrc_off = list of IDs in src owned by other procs
-
-  nown = nsrc_off = 0;
-  nsrc_off = 0;
-  for (i = 0; i < nsrc; i++) {
-    loc = hash.find(id_src[i]);
-    if (loc != hash.end()) {
-      src_own[nown] = i;
-      dest_own[nown] = loc->second;
-      nown++;
-    } else src_off[nsrc_off++] = i;
-  }
-
-  // all done if all procs have one-to-one mapping of src and dest IDs
-  // else figure out irregular comm needed
-
-  int flag = 0;
-  if (nown == nsrc && nown == ndest) flag = 1;
-  int flagall;
-  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MIN,comm);
-  if (flagall) return;
-
-  // ndest_off = list of IDs in dest owned by other procs
-
-  work = (int *) memory->smalloc(ndest*sizeof(int),"many2many:work");
-
-  for (i = 0; i < ndest; i++) work[i] = 0;
-  for (i = 0; i < nown; i++) work[dest_own[i]] = 1;
-
-  ndest_off = 0;
-  for (i = 0; i < ndest; i++)
-    if (work[i] == 0) dest_off[ndest_off++] = i;
-
-  memory->sfree(work);
-
-  // realloc off-proc arrays to smaller size
-
-  src_off = (int *) 
-    memory->srealloc(src_off,nsrc_off*sizeof(int),"many2many:src_off");
-  dest_off = (int *) 
-    memory->srealloc(dest_off,ndest_off*sizeof(int),"many2many:dest_off");
-
-  // send off-proc src and dest Datums to 3rd-party proc via irregular comm
-  // proc = ID % nprocs
-
-  nsend = nsrc_off + ndest_off;
-  proclist = new int[nsend];
-  Datum1 *send1 = new Datum1[nsend];
-
-  for (i = 0; i < nsrc_off; i++) {
-    proclist[i] = id_src[src_off[i]] % nprocs;
-    send1[i].id = id_src[src_off[i]];
-    send1[i].proc = me;
-    send1[i].index = src_off[i];
-  }
-  for (i = 0, j = nsrc_off; i < ndest_off; i++, j++) {
-    proclist[j] = id_dest[dest_off[i]] % nprocs;
-    send1[j].id = -id_dest[dest_off[i]];
-    send1[j].proc = me;
-    send1[j].index = dest_off[i];
-  }
-
-  irregular = new Irregular(comm);
-  irregular->pattern(nsend,proclist);
-  nrecv = irregular->size(sizeof(Datum1)) / sizeof(Datum1);
-  Datum1 *recv1 = new Datum1[nrecv];
-  irregular->exchange((char *) send1, (char *) recv1);
-  delete irregular;
-  delete [] proclist;
-
-  // as 3rd-party proc, now have matching pairs of off-proc IDs
-  // store src IDs (which are positive) in hash
-  // loop over dest IDs (which are negative) to find matches
-  // send match info back to src procs via a 2nd irregular comm
-
-  nsend = nrecv/2;
-  proclist = new int[nsend];
-  Datum2 *send2 = new Datum2[nsend];
-  nsend = 0;
-
-  hash.clear();
-  for (isrc = 0; isrc < nrecv; isrc++)
-    if (recv1[isrc].id > 0)
-      hash.insert(std::pair<int,int> (recv1[isrc].id,isrc));
-
-  for (idest = 0; idest < nrecv; idest++)
-    if (recv1[idest].id < 0) {
-      loc = hash.find(-recv1[idest].id);
-      if (loc != hash.end()) {
-	isrc = loc->second;
-	proclist[nsend] = recv1[isrc].proc;
-	send2[nsend].slocal = recv1[isrc].index;
-	send2[nsend].dlocal = recv1[idest].index;
-	send2[nsend].dproc = recv1[idest].proc;
-	nsend++;
-      } else error->one("Did not receive matching src/dest ID");
-    }
-
-  irregular = new Irregular(comm);
-  irregular->pattern(nsend,proclist);
-  nrecv = irregular->size(sizeof(Datum2)) / sizeof(Datum2);
-  Datum2 *recv2 = new Datum2[nrecv];
-  irregular->exchange((char *) send2, (char *) recv2);
-  delete irregular;
-  delete [] proclist;
-
-  // use list of received src->dest Datums to build final irregular commm
-  // irregular comm will communicate off-proc info from src to dest directly
-  // work = local indices of dest IDs to send initially
-
-  nsend = nrecv;
-  proclist = new int[nsend];
-  work = new int[nsend];
-
-  for (i = 0; i < nrecv; i++) {
-    src_off[i] = recv2[i].slocal;
-    work[i] = recv2[i].dlocal;
-    proclist[i] = recv2[i].dproc;
-  }
-
-  irregular = new Irregular(comm);
-  irregular->pattern(nsend,proclist);
-
-  // send receiver's local indices
-  // receiver stores them as indirection list in dest_off
-
-  nrecv = irregular->size(sizeof(int)) / sizeof(int);
-  irregular->exchange((char *) work, (char *) dest_off);
-
-  delete [] proclist;
-  delete [] work;
-
-  // create work arrays for data exchange of int/double data
-
-  src_iwork = 
-    (int *) memory->smalloc(nsrc_off*sizeof(int),"many2many:src_iwork");
-  dest_iwork = 
-    (int *) memory->smalloc(ndest_off*sizeof(int),"many2many:dest_iwork");
-  src_dwork = 
-    (double *) memory->smalloc(nsrc_off*sizeof(double),"many2many:src_dwork");
-  dest_dwork = 
-    (double *) memory->smalloc(ndest_off*sizeof(double),
-			       "many2many:dest_dwork");
-
-  // clean up
-
-  delete [] send1;
-  delete [] recv1;
-  delete [] send2;
-  delete [] recv2;
-
-  // debug checks for full coverage of srd/dest - can delete eventually
-
-  work = new int[MAX(nsrc,ndest)];
-
-  for (i = 0; i < nsrc; i++) work[i] = 0;
-  for (i = 0; i < nown; i++) work[src_own[i]]++;
-  for (i = 0; i < nsrc_off; i++) work[src_off[i]]++;
-  for (i = 0; i < nsrc; i++)
-    if (work[i] != 1) {
-      char str[128];
-      sprintf(str,"BAD SRC %d: %d %d\n",me,i,work[i]);
-      error->one(str);
-    }
-
-  for (i = 0; i < ndest; i++) work[i] = 0;
-  for (i = 0; i < nown; i++) work[dest_own[i]]++;
-  for (i = 0; i < ndest_off; i++) work[dest_off[i]]++;
-  for (i = 0; i < ndest; i++)
-    if (work[i] != 1) {
-      char str[128];
-      sprintf(str,"BAD DEST %d: %d %d\n",me,i,work[i]);
-      error->one(str);
-    }
-
-  delete [] work;
-}
-
-/* ----------------------------------------------------------------------
-   transfer one src entity to dest entity, matched by IDs in create()
-   operates on an int vector
-------------------------------------------------------------------------- */
-
-void Many2Many::exchange(int *src, int *dest)
-{
-  int i;
-
-  // copy on-proc info
-
-  for (i = 0; i < nown; i++)
-    dest[dest_own[i]] = src[src_own[i]];
-
-  // communicate off-proc info
-  // user src_off and dest_off to pack/unpack data
-
-  if (irregular) {
-    int nrecv = irregular->size(sizeof(int)) / sizeof(int);
-    for (i = 0; i < nsrc_off; i++) src_iwork[i] = src[src_off[i]];
-    irregular->exchange((char *) src_iwork, (char *) dest_iwork);
-    for (i = 0; i < ndest_off; i++) dest[dest_off[i]] = dest_iwork[i];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   transfer one src entity to dest entity, matched by IDs in create()
-   operates on a double vector
-------------------------------------------------------------------------- */
-
-void Many2Many::exchange(double *src, double *dest)
-{
-  int i;
-
-  // copy on-proc info
-
-  for (int i = 0; i < nown; i++)
-    dest[dest_own[i]] = src[src_own[i]];
-
-  // communicate off-proc info
-  // user src_off and dest_off to pack/unpack data
-
-  if (irregular) {
-    int nrecv = irregular->size(sizeof(double)) / sizeof(double);
-    for (i = 0; i < nsrc_off; i++) src_dwork[i] = src[src_off[i]];
-    irregular->exchange((char *) src_dwork, (char *) dest_dwork);
-    for (i = 0; i < ndest_off; i++) dest[dest_off[i]] = dest_dwork[i];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Many2Many::deallocate()
-{
-  memory->sfree(src_own);
-  memory->sfree(dest_own);
-  memory->sfree(src_off);
-  memory->sfree(dest_off);
-  memory->sfree(src_iwork);
-  memory->sfree(dest_iwork);
-  memory->sfree(src_dwork);
-  memory->sfree(dest_dwork);
-
-  delete irregular;
-}
diff --git a/couple/library/many2many.h b/couple/library/many2many.h
deleted file mode 100644
index a0c4a2b4db..0000000000
--- a/couple/library/many2many.h
+++ /dev/null
@@ -1,47 +0,0 @@
-#ifndef MANY2MANY_H
-#define MANY2MANY_H
-
-#include "mpi.h"
-
-class Many2Many {
- public:
-  Many2Many(MPI_Comm);
-  ~Many2Many();
-
-  void setup(int, int *, int, int *);
-  void exchange(int *, int *);
-  void exchange(double *, double *);
-
- protected:
-  int me,nprocs;
-  MPI_Comm comm;
-  class Memory *memory;
-  class Error *error;
-
-  int nown;                       // # of IDs common to src and dest
-  int nsrc_off,ndest_off;         // # of off-processor IDs
-
-  int *src_own,*dest_own;         // indices of the owned IDs
-  int *src_off,*dest_off;         // indices of the off-proc IDs
-
-  int *src_iwork,*dest_iwork;     // work arrays for comm of ints
-  double *src_dwork,*dest_dwork;  // work arrays for comm of doubles
-
-  class Irregular *irregular;     // irregular comm from src->dest
-
-  struct Datum1 {
-    int id;            // src or dest global ID
-    int proc;          // owning proc
-    int index;         // local index on owning proc
-  };
-
-  struct Datum2 {
-    int slocal;        // local index of src ID on sending proc
-    int dlocal;        // local index of dest ID on receiving proc
-    int dproc;         // receiving proc
-  };
-
-  void deallocate();
-};
-
-#endif
diff --git a/couple/library/many2one.cpp b/couple/library/many2one.cpp
deleted file mode 100644
index 5b5467aa61..0000000000
--- a/couple/library/many2one.cpp
+++ /dev/null
@@ -1,103 +0,0 @@
-#include "mpi.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "many2one.h"
-#include "memory.h"
-
-/* ---------------------------------------------------------------------- */
-
-Many2One::Many2One(MPI_Comm caller_comm)
-{
-  comm = caller_comm;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-
-  memory = new Memory(comm);
-
-  if (me == 0) {
-    counts = new int[nprocs];
-    multicounts = new int[nprocs];
-    displs = new int[nprocs];
-    multidispls = new int[nprocs];
-  } else counts = multicounts = displs = multidispls = NULL;
-
-  idall = NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-Many2One::~Many2One()
-{
-  delete memory;
-
-  delete [] counts;
-  delete [] multicounts;
-  delete [] displs;
-  delete [] multidispls;
-
-  memory->sfree(idall);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Many2One::setup(int nsrc_in, int *id, int ndest)
-{
-  nsrc = nsrc_in;
-  MPI_Allreduce(&nsrc,&nall,1,MPI_INT,MPI_SUM,comm);
-  MPI_Gather(&nsrc,1,MPI_INT,counts,1,MPI_INT,0,comm);
-
-  if (me == 0) {
-    displs[0] = 0;
-    for (int i = 1; i < nprocs; i++)
-      displs[i] = displs[i-1] + counts[i-1];
-  }
-
-  // gather IDs into idall
-
-  idall = NULL;
-  if (me == 0)
-    idall = (int *) memory->smalloc(nall*sizeof(int),"many2one:idall");
-  MPI_Gatherv(id,nsrc,MPI_INT,idall,counts,displs,MPI_INT,0,comm);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Many2One::gather(double *src, int n, double *dest)
-{
-  int i,j,ii,jj,m;
-
-  if (me == 0)
-    for (int i = 0; i < nprocs; i++) {
-      multicounts[i] = n*counts[i];
-      multidispls[i] = n*displs[i];
-    }
-
-  // allgather src into desttmp
-
-  double *desttmp = NULL;
-  if (me == 0)
-    desttmp = (double *) memory->smalloc(n*nall*sizeof(double),
-					 "many2one:idsttmp");
-  MPI_Gatherv(src,n*nsrc,MPI_DOUBLE,desttmp,multicounts,multidispls,
-	      MPI_DOUBLE,0,comm);
-
-  // use idall to move datums from desttmp to dest
-
-  if (me == 0) {
-    if (n == 1)
-      for (i = 0; i < nall; i++) {
-	j = idall[i] - 1;
-	dest[j] = desttmp[i];
-      }
-    else
-      for (i = 0; i < nall; i++) {
-	j = idall[i] - 1;
-	ii = n*i;
-	jj = n*j;
-	for (m = 0; m < n; m++)
-	  dest[jj++] = desttmp[ii++];
-      }
-  }
-
-  memory->sfree(desttmp);
-}
diff --git a/couple/library/many2one.h b/couple/library/many2one.h
deleted file mode 100644
index 7e487ec473..0000000000
--- a/couple/library/many2one.h
+++ /dev/null
@@ -1,25 +0,0 @@
-#ifndef MANY2ONE_H
-#define MANY2ONE_H
-
-#include "mpi.h"
-
-class Many2One {
- public:
-  Many2One(MPI_Comm);
-  ~Many2One();
-
-  void setup(int, int *, int);
-  void gather(double *, int, double *);
-
- protected:
-  int me,nprocs;
-  MPI_Comm comm;
-  class Memory *memory;
-
-  int nsrc,nall;
-  int *counts,*multicounts;
-  int *displs,*multidispls;
-  int *idall;
-};
-
-#endif
diff --git a/couple/library/memory.cpp b/couple/library/memory.cpp
deleted file mode 100644
index 7377fac744..0000000000
--- a/couple/library/memory.cpp
+++ /dev/null
@@ -1,120 +0,0 @@
-#include "mpi.h"
-#include "stdlib.h"
-#include "stdio.h"
-#include "memory.h"
-#include "error.h"
-
-/* ---------------------------------------------------------------------- */
-
-Memory::Memory(MPI_Comm comm)
-{
-  error = new Error(comm);
-}
-
-/* ---------------------------------------------------------------------- */
-
-Memory::~Memory()
-{
-  delete error;
-}
-
-/* ----------------------------------------------------------------------
-   safe malloc 
-------------------------------------------------------------------------- */
-
-void *Memory::smalloc(int n, const char *name)
-{
-  if (n == 0) return NULL;
-  void *ptr = malloc(n);
-  if (ptr == NULL) {
-    char str[128];
-    sprintf(str,"Failed to allocate %d bytes for array %s",n,name);
-    error->one(str);
-  }
-  return ptr;
-}
-
-/* ----------------------------------------------------------------------
-   safe free 
-------------------------------------------------------------------------- */
-
-void Memory::sfree(void *ptr)
-{
-  if (ptr == NULL) return;
-  free(ptr);
-}
-
-/* ----------------------------------------------------------------------
-   safe realloc 
-------------------------------------------------------------------------- */
-
-void *Memory::srealloc(void *ptr, int n, const char *name)
-{
-  if (n == 0) {
-    sfree(ptr);
-    return NULL;
-  }
-
-  ptr = realloc(ptr,n);
-  if (ptr == NULL) {
-    char str[128];
-    sprintf(str,"Failed to reallocate %d bytes for array %s",n,name);
-    error->one(str);
-  }
-  return ptr;
-}
-
-/* ----------------------------------------------------------------------
-   create a 2d double array 
-------------------------------------------------------------------------- */
-
-double **Memory::create_2d_double_array(int n1, int n2, const char *name)
-
-{
-  double *data = (double *) smalloc(n1*n2*sizeof(double),name);
-  double **array = (double **) smalloc(n1*sizeof(double *),name);
-
-  int n = 0;
-  for (int i = 0; i < n1; i++) {
-    array[i] = &data[n];
-    n += n2;
-  }
-
-  return array;
-}
-
-/* ----------------------------------------------------------------------
-   grow or shrink 1st dim of a 2d double array
-   last dim must stay the same
-   if either dim is 0, return NULL 
-------------------------------------------------------------------------- */
-
-double **Memory::grow_2d_double_array(double **array,
-				      int n1, int n2, const char *name)
-
-{
-  if (array == NULL) return create_2d_double_array(n1,n2,name);
-
-  double *data = (double *) srealloc(array[0],n1*n2*sizeof(double),name);
-  array = (double **) srealloc(array,n1*sizeof(double *),name);
-
-  int n = 0;
-  for (int i = 0; i < n1; i++) {
-    array[i] = &data[n];
-    n += n2;
-  }
-
-  return array;
-}
-
-/* ----------------------------------------------------------------------
-   free a 2d double array 
-------------------------------------------------------------------------- */
-
-void Memory::destroy_2d_double_array(double **array)
-
-{
-  if (array == NULL) return;
-  sfree(array[0]);
-  sfree(array);
-}
diff --git a/couple/library/memory.h b/couple/library/memory.h
deleted file mode 100644
index d6efa7789e..0000000000
--- a/couple/library/memory.h
+++ /dev/null
@@ -1,23 +0,0 @@
-#ifndef MEMORY_H
-#define MEMORY_H
-
-#include "mpi.h"
-
-class Memory {
- public:
-  Memory(MPI_Comm);
-  ~Memory();
-
-  void *smalloc(int n, const char *);
-  void sfree(void *);
-  void *srealloc(void *, int n, const char *name);
-
-  double **create_2d_double_array(int, int, const char *);
-  double **grow_2d_double_array(double **, int, int, const char *);
-  void destroy_2d_double_array(double **);
-
- private:
-  class Error *error;
-};
-
-#endif
diff --git a/couple/library/one2many.cpp b/couple/library/one2many.cpp
deleted file mode 100644
index e26bf7086f..0000000000
--- a/couple/library/one2many.cpp
+++ /dev/null
@@ -1,76 +0,0 @@
-#include "mpi.h"
-#include "one2many.h"
-#include "memory.h"
-
-#include <map>
-
-/* ---------------------------------------------------------------------- */
-
-One2Many::One2Many(MPI_Comm caller_comm)
-{
-  comm = caller_comm;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-  
-  memory = new Memory(comm);
-  hash = new std::map<int,int>();
-}
-
-/* ---------------------------------------------------------------------- */
-
-One2Many::~One2Many()
-{
-  delete memory;
-  delete hash;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void One2Many::setup(int nsrc_in, int ndest, int *id)
-{
-  nsrc = nsrc_in;
-
-  // store my local IDs in hash
-
-  hash->clear();
-  for (int i = 0; i < ndest; i++)
-    hash->insert(std::pair<int,int> (id[i],i));
-}
-
-/* ---------------------------------------------------------------------- */
-
-void One2Many::scatter(double *src, int n, double *dest)
-{
-  int i,j,k,m;
- 
-  // allocate src on procs that don't have it
-
-  int flag = 0;
-  if (src == NULL) {
-    src = (double *) memory->smalloc(n*nsrc*sizeof(double),"one2many:src");
-    flag = 1;
-  }
-
-  // broadcast src from 0 to other procs
-
-  MPI_Bcast(src,n*nsrc,MPI_DOUBLE,0,comm);
-
-  // each proc loops over entire src
-  // if I own the global ID, copy src values into dest
-
-  std::map<int,int>::iterator loc;
-  for (m = 1; m <= nsrc; m++) {
-    loc = hash->find(m);
-    if (loc == hash->end()) continue;
-    i = n*loc->second;
-    j = 3*(m-1);
-    if (n == 1) dest[i] = src[j];
-    else
-      for (k = 0; k < n; k++)
-	dest[i++] = src[j++];
-  }
-
-  // free locally allocated src
-
-  if (flag) memory->sfree(src);
-}
diff --git a/couple/library/one2many.h b/couple/library/one2many.h
deleted file mode 100644
index 9797866112..0000000000
--- a/couple/library/one2many.h
+++ /dev/null
@@ -1,24 +0,0 @@
-#ifndef ONE2MANY_H
-#define ONE2MANY_H
-
-#include "mpi.h"
-
-#include <map>
-
-class One2Many {
- public:
-  One2Many(MPI_Comm);
-  ~One2Many();
-
-  void setup(int, int, int *);
-  void scatter(double *, int, double *);
-
- protected:
-  int me,nprocs;
-  MPI_Comm comm;
-  class Memory *memory;
-  std::map<int,int> *hash;
-  int nsrc;
-};
-
-#endif
diff --git a/couple/library/send2one.cpp b/couple/library/send2one.cpp
deleted file mode 100644
index d969b4678d..0000000000
--- a/couple/library/send2one.cpp
+++ /dev/null
@@ -1,83 +0,0 @@
-#include "mpi.h"
-#include "stdlib.h"
-#include "stdio.h"
-#include "send2one.h"
-#include "memory.h"
-#include "error.h"
-
-/* ---------------------------------------------------------------------- */
-
-Send2One::Send2One(MPI_Comm caller_comm)
-{
-  comm = caller_comm;
-  MPI_Comm_rank(comm,&me);
-  MPI_Comm_size(comm,&nprocs);
-
-  memory = new Memory(comm);
-  error = new Error(comm);
-
-  buf = NULL;
-  maxbuf = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-Send2One::~Send2One()
-{
-  delete memory;
-  delete error;
-  memory->sfree(buf);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Send2One::execute()
-{
-  int nme,nmax,nsize,ping;
-  MPI_Status status;
-  MPI_Request request;
-
-  // pre-processing before ping loop
-
-  pre();
-
-  // nme = size of data I contribute, in bytes
-  // nmax = max size of data on any proc, in bytes
-  // reallocate buf if necessary
-
-  nme = size();
-  MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,comm);
-
-  if (nmax > maxbuf) {
-    maxbuf = nmax;
-    memory->sfree(buf);
-    buf = (char *) memory->smalloc(maxbuf,"foo:buf");
-  }
-
-  // pack my data into buf
-
-  pack(buf);
-
-  // proc 0 pings each proc, receives its data
-  // all other procs wait for ping, send their data to proc 0
-  // invoke process() to work with data
-
-  if (me == 0) {
-    for (int iproc = 0; iproc < nprocs; iproc++) {
-      if (iproc) {
-	MPI_Irecv(buf,maxbuf,MPI_CHAR,iproc,0,comm,&request);
-	MPI_Send(&ping,0,MPI_INT,iproc,0,comm);
-	MPI_Wait(&request,&status);
-	MPI_Get_count(&status,MPI_CHAR,&nsize);
-      } else nsize = nme;
-      
-      process(nsize,buf);
-    }
-    
-  } else {
-    MPI_Recv(&ping,0,MPI_INT,0,0,comm,&status);
-    MPI_Rsend(buf,nme,MPI_CHAR,0,0,comm);
-  }
-
-  post();
-}
diff --git a/couple/library/send2one.h b/couple/library/send2one.h
deleted file mode 100644
index df25b5fb70..0000000000
--- a/couple/library/send2one.h
+++ /dev/null
@@ -1,29 +0,0 @@
-#ifndef SEND2ONE_H
-#define SEND2ONE_H
-
-#include "mpi.h"
-
-class Send2One {
- public:
-  Send2One(MPI_Comm);
-  virtual ~Send2One();
-
-  void execute();
-
- protected:
-  int me,nprocs;
-  MPI_Comm comm;
-  class Memory *memory;
-  class Error *error;
-
-  int maxbuf;
-  char *buf;
-
-  virtual void pre() = 0;
-  virtual int size() = 0;
-  virtual void pack(char *) = 0;
-  virtual void process(int, char *) = 0;
-  virtual void post() = 0;
-};
-
-#endif
diff --git a/couple/simple/README b/couple/simple/README
deleted file mode 100644
index a1d5e2034e..0000000000
--- a/couple/simple/README
+++ /dev/null
@@ -1,78 +0,0 @@
-This directory has a simple C, C++, and Fortran code that shows how
-LAMMPS can be linked to a driver application as a library. The purpose
-is to illustrate how another code could perform computations while
-using LAMMPS to perform MD on all or a subset of the processors, or
-how an umbrella code or script could call both LAMMPS and some other
-code to perform a coupled calculation.
-
-simple.cpp     is the C++ driver
-simple.c       is the C driver
-simple.f90     is the Fortran driver
-libfwrapper.c  is the Fortran-to-C wrapper
-
-The 3 codes do the same thing, so you can compare them to see how to
-drive LAMMPS in this manner. The C driver is similar in spirit to what
-one could use to write a scripting language interface.  The Fortran
-driver in addition requires a wrapper library that interfaces the C
-interface of the LAMMPS library to Fortran and also translates the MPI
-communicator from Fortran to C.
-
-You can then build either driver code with a compile line something
-like this, which includes paths to the LAMMPS library interface, MPI,
-and FFTW (assuming you built LAMMPS as a library with its PPPM
-solver).
-
-This builds the C++ driver with the LAMMPS library using a C++ compiler:
-
-g++ -I/home/sjplimp/lammps/src -c simple.cpp
-g++ -L/home/sjplimp/lammps/src simple.o \
-    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -o simpleCC
-
-This builds the C driver with the LAMMPS library using a C compiler:
-
-gcc -I/home/sjplimp/lammps/src -c simple.c
-gcc -L/home/sjplimp/lammps/src simple.o \
-    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
-
-This builds the Fortran wrapper and driver with the LAMMPS library
-using a Fortran and C compiler:
-
-cp ../fortran/libfwrapper.c .
-gcc -I/home/sjplimp/lammps/src -c libfwrapper.c
-gfortran -I/home/sjplimp/lammps/src -c simple.f90
-gfortran -L/home/sjplimp/lammps/src simple.o libfwrapper.o \
-    -llmp_g++ -lfftw -lfmpich -lmpich -lpthread -lstdc++ -o simpleF
-
-You then run simpleCC, simpleC, or simpleF on a parallel machine
-on some number of processors Q with 2 arguments:
-
-mpirun -np Q simpleCC P in.lj
-
-P is the number of procs you want LAMMPS to run on (must be <= Q) and
-in.lj is a LAMMPS input script.
-
-The driver will launch LAMMPS on P procs, read the input script a line
-at a time, and pass each command line to LAMMPS.  The final line of
-the script is a "run" command, so LAMMPS will run the problem.
-
-The driver then requests all the atom coordinates from LAMMPS, moves
-one of the atoms a small amount "epsilon", passes the coordinates back
-to LAMMPS, and runs LAMMPS again.  If you look at the output, you
-should see a small energy change between runs, due to the moved atom.
-
-The C driver is calling C-style routines in the src/library.cpp file
-of LAMMPS.  You could add any functions you wish to this file to
-manipulate LAMMPS data however you wish.
-
-The Fortran driver is using the same C-style routines, but requires an
-additional wrapper to make them Fortran callable. Only a subset of the
-library functions are currently wrapped, but it should be clear how to
-extend the wrapper if desired.
-
-The C++ driver does the same thing, except that it instantiates LAMMPS
-as an object first.  Some of the functions in src/library.cpp can be
-invoked directly as methods within appropriate LAMMPS classes, which
-is what the driver does.  Any public LAMMPS class method could be
-called from the driver this way.  However the get/put functions are
-only implemented in src/library.cpp, so the C++ driver calls them as
-C-style functions.
diff --git a/couple/simple/in.lj b/couple/simple/in.lj
deleted file mode 100644
index 98de6750b4..0000000000
--- a/couple/simple/in.lj
+++ /dev/null
@@ -1,24 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-atom_modify	map array
-
-lattice		fcc 0.8442
-region		box block 0 4 0 4 0 4
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 20 check no
-
-fix		1 all nve
-
-run		10
-
diff --git a/couple/simple/log.simple.c++.1 b/couple/simple/log.simple.c++.1
deleted file mode 100644
index d031cc011d..0000000000
--- a/couple/simple/log.simple.c++.1
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (20 Sep 2010)
-# 3d Lennard-Jones melt
-
-
-
-units		lj
-
-atom_style	atomic
-
-atom_modify	map array
-
-
-
-lattice		fcc 0.8442
-
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 4 0 4 0 4
-
-create_box	1 box
-
-Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
-  1 by 1 by 1 processor grid
-create_atoms	1 box
-
-Created 256 atoms
-mass		1 1.0
-
-
-
-velocity	all create 1.44 87287 loop geom
-
-
-
-pair_style	lj/cut 2.5
-
-pair_coeff	1 1 1.0 1.0 2.5
-
-
-
-neighbor	0.3 bin
-
-neigh_modify	delay 0 every 20 check no
-
-
-
-fix		1 all nve
-
-
-
-run		10
-
-Memory usage per processor = 1.50139 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
-      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
-Loop time of 0.00370193 on 1 procs for 10 steps with 256 atoms
-
-Pair  time (%) = 0.00340414 (91.9559)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000165701 (4.47607)
-Outpt time (%) = 2.31266e-05 (0.624718)
-Other time (%) = 0.000108957 (2.94326)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1431 ave 1431 max 1431 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9984 ave 9984 max 9984 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9984
-Ave neighs/atom = 39
-Neighbor list builds = 0
-Dangerous builds = 0
-
-
-run 10
-Memory usage per processor = 1.50139 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
-      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
-Loop time of 0.00365806 on 1 procs for 10 steps with 256 atoms
-
-Pair  time (%) = 0.0033741 (92.2375)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000161886 (4.42547)
-Outpt time (%) = 1.09673e-05 (0.299811)
-Other time (%) = 0.000111103 (3.03722)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1431 ave 1431 max 1431 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9952 ave 9952 max 9952 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9952
-Ave neighs/atom = 38.875
-Neighbor list builds = 0
-Dangerous builds = 0
-run 1
-Memory usage per processor = 1.50139 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
-      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
-Loop time of 0.000490904 on 1 procs for 1 steps with 256 atoms
-
-Pair  time (%) = 0.000452042 (92.0835)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 1.69277e-05 (3.44828)
-Outpt time (%) = 1.00136e-05 (2.03983)
-Other time (%) = 1.19209e-05 (2.42836)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1431 ave 1431 max 1431 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9705 ave 9705 max 9705 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9705
-Ave neighs/atom = 37.9102
-Neighbor list builds = 0
-Dangerous builds = 0
diff --git a/couple/simple/log.simple.c++.4 b/couple/simple/log.simple.c++.4
deleted file mode 100644
index c872cb296b..0000000000
--- a/couple/simple/log.simple.c++.4
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (20 Sep 2010)
-# 3d Lennard-Jones melt
-
-
-
-units		lj
-
-atom_style	atomic
-
-atom_modify	map array
-
-
-
-lattice		fcc 0.8442
-
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 4 0 4 0 4
-
-create_box	1 box
-
-Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
-  1 by 2 by 2 processor grid
-create_atoms	1 box
-
-Created 256 atoms
-mass		1 1.0
-
-
-
-velocity	all create 1.44 87287 loop geom
-
-
-
-pair_style	lj/cut 2.5
-
-pair_coeff	1 1 1.0 1.0 2.5
-
-
-
-neighbor	0.3 bin
-
-neigh_modify	delay 0 every 20 check no
-
-
-
-fix		1 all nve
-
-
-
-run		10
-
-Memory usage per processor = 1.48354 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
-      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
-Loop time of 0.00202775 on 4 procs for 10 steps with 256 atoms
-
-Pair  time (%) = 0.00085938 (42.381)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00108671 (53.592)
-Outpt time (%) = 2.79546e-05 (1.3786)
-Other time (%) = 5.37038e-05 (2.64844)
-
-Nlocal:    64 ave 64 max 64 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    843 ave 843 max 843 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    2496 ave 2496 max 2496 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9984
-Ave neighs/atom = 39
-Neighbor list builds = 0
-Dangerous builds = 0
-
-
-run 10
-Memory usage per processor = 1.48354 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
-      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
-Loop time of 0.00224167 on 4 procs for 10 steps with 256 atoms
-
-Pair  time (%) = 0.000862718 (38.4855)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00127524 (56.888)
-Outpt time (%) = 5.19753e-05 (2.31859)
-Other time (%) = 5.17368e-05 (2.30796)
-
-Nlocal:    64 ave 69 max 59 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Nghost:    843 ave 848 max 838 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:    2488 ave 2745 max 2319 min
-Histogram: 1 0 1 1 0 0 0 0 0 1
-
-Total # of neighbors = 9952
-Ave neighs/atom = 38.875
-Neighbor list builds = 0
-Dangerous builds = 0
-run 1
-Memory usage per processor = 1.48354 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
-      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
-Loop time of 0.000325441 on 4 procs for 1 steps with 256 atoms
-
-Pair  time (%) = 0.000120759 (37.1062)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000165045 (50.7143)
-Outpt time (%) = 2.86698e-05 (8.80952)
-Other time (%) = 1.09673e-05 (3.36996)
-
-Nlocal:    64 ave 70 max 58 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Nghost:    843 ave 849 max 837 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs:    2426.25 ave 2704 max 2229 min
-Histogram: 1 0 1 1 0 0 0 0 0 1
-
-Total # of neighbors = 9705
-Ave neighs/atom = 37.9102
-Neighbor list builds = 0
-Dangerous builds = 0
diff --git a/couple/simple/simple.c b/couple/simple/simple.c
deleted file mode 100644
index 5b80815160..0000000000
--- a/couple/simple/simple.c
+++ /dev/null
@@ -1,116 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-
-   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.
-------------------------------------------------------------------------- */
-
-/* c_driver = simple example of how an umbrella program
-              can invoke LAMMPS as a library on some subset of procs
-   Syntax: c_driver P in.lammps
-           P = # of procs to run LAMMPS on
-               must be <= # of procs the driver code itself runs on
-           in.lammps = LAMMPS input script
-   See README for compilation instructions */
-
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "mpi.h"
-#include "library.h"        /* this is a LAMMPS include file */
-
-int main(int narg, char **arg)
-{
-  /* setup MPI and various communicators
-     driver runs on all procs in MPI_COMM_WORLD
-     comm_lammps only has 1st P procs (could be all or any subset) */
-
-  MPI_Init(&narg,&arg);
-
-  if (narg != 3) {
-    printf("Syntax: c_driver P in.lammps\n");
-    exit(1);
-  }
-
-  int me,nprocs;
-  MPI_Comm_rank(MPI_COMM_WORLD,&me);
-  MPI_Comm_size(MPI_COMM_WORLD,&nprocs);
-
-  int nprocs_lammps = atoi(arg[1]);
-  if (nprocs_lammps > nprocs) {
-    if (me == 0)
-      printf("ERROR: LAMMPS cannot use more procs than available\n");
-    MPI_Abort(MPI_COMM_WORLD,1);
-  }
-
-  int lammps;
-  if (me < nprocs_lammps) lammps = 1;
-  else lammps = MPI_UNDEFINED;
-  MPI_Comm comm_lammps;
-  MPI_Comm_split(MPI_COMM_WORLD,lammps,0,&comm_lammps);
-
-  /* open LAMMPS input script */
-
-  FILE *fp;
-  if (me == 0) {
-    fp = fopen(arg[2],"r");
-    if (fp == NULL) {
-      printf("ERROR: Could not open LAMMPS input script\n");
-      MPI_Abort(MPI_COMM_WORLD,1);
-    }
-  }
-
-  /* run the input script thru LAMMPS one line at a time until end-of-file
-     driver proc 0 reads a line, Bcasts it to all procs
-     (could just send it to proc 0 of comm_lammps and let it Bcast)
-     all LAMMPS procs call lammps_command() on the line */
-
-  void *ptr;
-  if (lammps == 1) lammps_open(0,NULL,comm_lammps,&ptr);
-
-  int n;
-  char line[1024];
-  while (1) {
-    if (me == 0) {
-      if (fgets(line,1024,fp) == NULL) n = 0;
-      else n = strlen(line) + 1;
-      if (n == 0) fclose(fp);
-    }
-    MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD);
-    if (n == 0) break;
-    MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD);
-    if (lammps == 1) lammps_command(ptr,line);
-  }
-
-  /* run 10 more steps
-     get coords from LAMMPS
-     change coords of 1st atom
-     put coords back into LAMMPS
-     run a single step with changed coords */
-
-  if (lammps == 1) {
-    lammps_command(ptr,"run 10");
-
-    int natoms = lammps_get_natoms(ptr);
-    double *x = (double *) malloc(3*natoms*sizeof(double));
-    lammps_get_coords(ptr,x);
-    double epsilon = 0.1;
-    x[0] += epsilon;
-    lammps_put_coords(ptr,x);
-    free(x);
-
-    lammps_command(ptr,"run 1");
-  }
-
-  if (lammps == 1) lammps_close(ptr);
-
-  /* close down MPI */
-
-  MPI_Finalize();
-}
diff --git a/couple/simple/simple.cpp b/couple/simple/simple.cpp
deleted file mode 100644
index ff78e49657..0000000000
--- a/couple/simple/simple.cpp
+++ /dev/null
@@ -1,121 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-
-   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.
-------------------------------------------------------------------------- */
-
-// c++_driver = simple example of how an umbrella program
-//              can invoke LAMMPS as a library on some subset of procs
-// Syntax: c++_driver P in.lammps
-//         P = # of procs to run LAMMPS on
-//             must be <= # of procs the driver code itself runs on
-//         in.lammps = LAMMPS input script
-// See README for compilation instructions
-
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "mpi.h"
-#include "lammps.h"         // these are LAMMPS include files
-#include "input.h"
-#include "atom.h"
-#include "library.h"
-
-using namespace LAMMPS_NS;
-
-int main(int narg, char **arg)
-{
-  // setup MPI and various communicators
-  // driver runs on all procs in MPI_COMM_WORLD
-  // comm_lammps only has 1st P procs (could be all or any subset)
-
-  MPI_Init(&narg,&arg);
-
-  if (narg != 3) {
-    printf("Syntax: c++_driver P in.lammps\n");
-    exit(1);
-  }
-
-  int me,nprocs;
-  MPI_Comm_rank(MPI_COMM_WORLD,&me);
-  MPI_Comm_size(MPI_COMM_WORLD,&nprocs);
-
-  int nprocs_lammps = atoi(arg[1]);
-  if (nprocs_lammps > nprocs) {
-    if (me == 0)
-      printf("ERROR: LAMMPS cannot use more procs than available\n");
-    MPI_Abort(MPI_COMM_WORLD,1);
-  }
-
-  int lammps;
-  if (me < nprocs_lammps) lammps = 1;
-  else lammps = MPI_UNDEFINED;
-  MPI_Comm comm_lammps;
-  MPI_Comm_split(MPI_COMM_WORLD,lammps,0,&comm_lammps);
-  
-  // open LAMMPS input script
-
-  FILE *fp;
-  if (me == 0) {
-    fp = fopen(arg[2],"r");
-    if (fp == NULL) {
-      printf("ERROR: Could not open LAMMPS input script\n");
-      MPI_Abort(MPI_COMM_WORLD,1);
-    }
-  }
-
-  // run the input script thru LAMMPS one line at a time until end-of-file
-  // driver proc 0 reads a line, Bcasts it to all procs
-  // (could just send it to proc 0 of comm_lammps and let it Bcast)
-  // all LAMMPS procs call input->one() on the line
-  
-  LAMMPS *lmp;
-  if (lammps == 1) lmp = new LAMMPS(0,NULL,comm_lammps);
-
-  int n;
-  char line[1024];
-  while (1) {
-    if (me == 0) {
-      if (fgets(line,1024,fp) == NULL) n = 0;
-      else n = strlen(line) + 1;
-      if (n == 0) fclose(fp);
-    }
-    MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD);
-    if (n == 0) break;
-    MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD);
-    if (lammps == 1) lmp->input->one(line);
-  }
-
-  // run 10 more steps
-  // get coords from LAMMPS
-  // change coords of 1st atom
-  // put coords back into LAMMPS
-  // run a single step with changed coords
-
-  if (lammps == 1) {
-    lmp->input->one("run 10");
-
-    int natoms = static_cast<int> (lmp->atom->natoms);
-    double *x = new double[3*natoms];
-    lammps_get_coords(lmp,x);          // no LAMMPS class function for this
-    double epsilon = 0.1;
-    x[0] += epsilon;
-    lammps_put_coords(lmp,x);          // no LAMMPS class function for this
-    delete [] x;
-
-    lmp->input->one("run 1");
-  }
-
-  if (lammps == 1) delete lmp;
-
-  // close down MPI
-
-  MPI_Finalize();
-}
diff --git a/couple/simple/simple.f90 b/couple/simple/simple.f90
deleted file mode 100644
index ff732b4bde..0000000000
--- a/couple/simple/simple.f90
+++ /dev/null
@@ -1,135 +0,0 @@
-!  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-!  www.cs.sandia.gov/~sjplimp/lammps.html
-!  Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-!
-!  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.
-
-! f_driver = simple example of how an umbrella program
-!            can invoke LAMMPS as a library on some subset of procs
-! Syntax: f_driver P in.lammps
-!         P = # of procs to run LAMMPS on
-!             must be <= # of procs the driver code itself runs on
-!         in.lammps = LAMMPS input script
-!   See README for compilation instructions
-
-PROGRAM f_driver
-  IMPLICIT NONE
-  INCLUDE 'mpif.h'
-
-  INTEGER, PARAMETER :: fp=20
-  INTEGER :: n, narg, ierr, me, nprocs, natoms
-  INTEGER :: lammps, nprocs_lammps, comm_lammps
-  INTEGER (kind=8) :: ptr
-
-  REAL (kind=8), ALLOCATABLE :: x(:)
-  REAL (kind=8), PARAMETER   :: epsilon=0.1
-  
-  CHARACTER (len=64)   :: arg
-  CHARACTER (len=1024) :: line
-
-  ! setup MPI and various communicators
-  ! driver runs on all procs in MPI_COMM_WORLD
-  ! comm_lammps only has 1st P procs (could be all or any subset)
-
-  CALL mpi_init(ierr)
-
-  narg = command_argument_count()
-
-  IF (narg /= 2) THEN
-     PRINT *, 'Syntax: f_driver P in.lammps'
-     CALL mpi_abort(MPI_COMM_WORLD,1,ierr)
-  END IF
-
-  CALL mpi_comm_rank(MPI_COMM_WORLD,me,ierr);
-  CALL mpi_comm_size(MPI_COMM_WORLD,nprocs,ierr);
-
-  CALL get_command_argument(1,arg)
-  READ (arg,'(I10)') nprocs_lammps
-
-  IF (nprocs_lammps > nprocs) THEN
-     IF (me == 0) THEN
-        PRINT *, 'ERROR: LAMMPS cannot use more procs than available'
-        CALL mpi_abort(MPI_COMM_WORLD,2,ierr)
-     END IF
-  END IF
-
-  lammps = 0
-  IF (me < nprocs_lammps) THEN
-     lammps = 1
-  ELSE
-     lammps = MPI_UNDEFINED
-  END IF
-
-  CALL mpi_comm_split(MPI_COMM_WORLD,lammps,0,comm_lammps,ierr)
-
-  ! open LAMMPS input script on rank zero
-
-  CALL get_command_argument(2,arg)
-  OPEN(UNIT=fp, FILE=arg, ACTION='READ', STATUS='OLD', IOSTAT=ierr)
-  IF (ierr /= 0) THEN
-     PRINT *, 'ERROR: Could not open LAMMPS input script'
-     CALL mpi_abort(MPI_COMM_WORLD,3,ierr);
-  END IF
-
-  ! run the input script thru LAMMPS one line at a time until end-of-file
-  ! driver proc 0 reads a line, Bcasts it to all procs
-  ! (could just send it to proc 0 of comm_lammps and let it Bcast)
-  ! all LAMMPS procs call lammps_command() on the line */
-
-  IF (lammps == 1) CALL lammps_open(comm_lammps,ptr)
-
-  n = 0
-  DO
-     IF (me == 0) THEN
-        READ (UNIT=fp, FMT='(A)', IOSTAT=ierr) line
-        n = 0
-        IF (ierr == 0) THEN
-           n = LEN(TRIM(line))
-           IF (n == 0 ) THEN
-              line = ' '
-              n = 1
-           END IF
-        END IF
-     END IF
-     CALL mpi_bcast(n,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
-     IF (n == 0) EXIT
-     CALL mpi_bcast(line,n,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
-     IF (lammps == 1) CALL lammps_command(ptr,line,n)
-  END DO
-  CLOSE(UNIT=fp)
-
-  ! run 10 more steps
-  ! get coords from LAMMPS
-  ! change coords of 1st atom
-  ! put coords back into LAMMPS
-  ! run a single step with changed coords */
-
-  IF (lammps == 1) THEN
-     CALL lammps_command(ptr,'run 10',6)
-
-     CALL lammps_get_natoms(ptr,natoms)
-     ALLOCATE(x(3*natoms))
-
-     CALL lammps_get_coords(ptr,x)
-     x(1) = x(1) + epsilon
-     CALL lammps_put_coords(ptr,x)
-
-     DEALLOCATE(x)
-
-     CALL lammps_command(ptr,'run 1',5);
-  END IF
-
-  ! free LAMMPS object
-
-  IF (lammps == 1) CALL lammps_close(ptr);
-
-  ! close down MPI
-
-  CALL mpi_finalize(ierr)
-
-END PROGRAM f_driver
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index 89290a4a85..6fc26a8d89 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -11,19 +11,22 @@
 This section describes how to build and use LAMMPS via a Python
 interface.
 
-11.1 "Extending Python with a serial version of LAMMPS"_#py_1
-11.2 "Creating a shared MPI library"_#py_2
-11.3 "Extending Python with a parallel version of LAMMPS"_#py_3
-11.4 "Extending Python with MPI"_#py_4
-11.5 "Testing the Python-LAMMPS interface"_#py_5
-11.6 "Using LAMMPS from Python"_#py_6
-11.7 "Example Python scripts that use LAMMPS"_#py_7 :ul
+11.1 "Setting necessary environment variables"_#py_1
+11.2 "Building LAMMPS as a shared library"_#py_2
+11.3 "Extending Python with MPI"_#py_3
+11.4 "Testing the Python-LAMMPS interface"_#py_4
+11.5 "Using LAMMPS from Python"_#py_5
+11.6 "Example Python scripts that use LAMMPS"_#py_6 :ul
 
-The LAMMPS distribution includes some Python code in its python
-directory which wraps the library interface to LAMMPS.  This makes it
-is possible to run LAMMPS, invoke LAMMPS commands or give it an input
-script, extract LAMMPS results, an modify internal LAMMPS variables,
-either from a Python script or interactively from a Python prompt.
+The LAMMPS distribution includes the file python/lammps.py which wraps
+the library interface to LAMMPS.  This file makes it is possible to
+run LAMMPS, invoke LAMMPS commands or give it an input script, extract
+LAMMPS results, an modify internal LAMMPS variables, either from a
+Python script or interactively from a Python prompt.  You can do the
+former in serial or parallel.  Running Python interactively in
+parallel does not generally work, unless you have a package installed
+that extends your Python to enable multiple instances of Python to
+read what you type.
 
 "Python"_http://www.python.org is a powerful scripting and programming
 language which can be used to wrap software like LAMMPS and other
@@ -37,75 +40,116 @@ section"_Section_howto.html#howto_19 for a description of the library
 interface provided in src/library.cpp and src/library.h and how to
 extend it for your needs.  As described below, that interface is what
 is exposed to Python.  It is designed to be easy to add functions to.
-This has the effect of extending the Python inteface as well.  See
-details below.
+This can easily extend the Python inteface as well.  See details
+below.
 
-By using the Python interface LAMMPS can also be coupled with a GUI or
-visualization tools that display graphs or animations in real time as
-LAMMPS runs.  Examples of such scripts are inlcluded in the python
-directory.
+By using the Python interface, LAMMPS can also be coupled with a GUI
+or other visualization tools that display graphs or animations in real
+time as LAMMPS runs.  Examples of such scripts are inlcluded in the
+python directory.
 
-Two advantages of using Python are how concise the language is and
+Two advantages of using Python are how concise the language is, and
 that it can be run interactively, enabling rapid development and
 debugging of programs.  If you use it to mostly invoke costly
 operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
 LAMMPS thru Python will be negligible.
 
-Before using LAMMPS from a Python script, the Python on your machine
-must be "extended" to include an interface to the LAMMPS library.  If
-your Python script will invoke MPI operations, you will also need to
-extend your Python with an interface to MPI itself.
+Before using LAMMPS from a Python script, you have to do two things.
+You need to set two environment variables.  And you need to build
+LAMMPS as a dynamic shared library, so it can be loaded by Python.
+Both these steps are discussed below.
 
-Thus you should first decide how you intend to use LAMMPS from Python.
-There are 3 options:
+The Python wrapper for LAMMPS uses the amazing and magical (to me)
+"ctypes" package in Python, which auto-generates the interface code
+needed between Python and a set of C interface routines for a library.
+Ctypes is part of standard Python for versions 2.5 and later.  You can
+check which version of Python you have installed, by simply typing
+"python" at a shell prompt.
 
-(1) Use LAMMPS on a single processor running Python.
+:line
+:line
 
-(2) Use LAMMPS in parallel, where each processor runs Python, but your
-Python program does not use MPI.
+11.1 Setting necessary environment variables :link(py_1),h4
 
-(3) Use LAMMPS in parallel, where each processor runs Python, and your
-Python script also makes MPI calls through a Python/MPI interface.
+For Python to use the LAMMPS interface, it needs to find two files.
+The paths to these files need to be added to two environment variables
+that Python checks.
 
-Note that for (2) and (3) you will not be able to use Python
-interactively by typing commands and getting a response.  This is
-because you will have multiple instances of Python running (e.g. on a
-parallel machine) and they cannot all read what you type.
+The first is the environment variable PYTHONPATH.  It needs
+to include the directory where the python/lammps.py file is.
+
+For the csh or tcsh shells, you could add something like this to your
+~/.cshrc file:
+
+setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python :pre
+
+The second is the environment variable LD_LIBRARY_PATH, which is used
+by the operating system to find dynamic shared libraries when it loads
+them.  It needs to include the directory where the shared LAMMPS
+library will be.  Normally this is the LAMMPS src dir, as explained in
+the following section.
+
+For the csh or tcsh shells, you could add something like this to your
+~/.cshrc file:
+
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src :pre
+
+Note that a LAMMPS build may depend on several auxiliary libraries,
+which are specied in your low-level src/Makefile.foo file.  For
+example, an MPI library, the FFTW library, a JPEG library, etc.
+Depending on what LAMMPS packages you have installed, you may
+pre-build additional libraries in the lib directories, which are linked
+to in your LAMMPS build.
+
+As discussed below, in you are including those options in LAMMPS, all
+of the auxiliary libraries have to be available as shared libraries
+for Python to successfully load LAMMPS.  If they are not in default
+places where the operating system can find them, then you also have to
+add their paths to the LD_LIBRARY_PATH environment variable.
+
+For example, if you are using the dummy MPI library provided in
+src/STUBS, you need to add something like this to your ~/.cshrc file:
+
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src/STUBS :pre
+
+If you are using the LAMMPS USER-ATC package, you need to add
+something like this to your ~/.cshrc file:
+
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/lib/atc :pre
+
+:line
+
+11.2 Building LAMMPS as a shared library :link(py_2),h4
+
+
+
+
+
+
+
+A shared library is one that is dynamically loadable, which is what
+Python requires.  On Linux this is a library file that ends in ".so",
+not ".a".  Such a shared library is normally not built if you
+installed MPI yourself, but it is easy to do.  Here is how to do it
+for "MPICH"_mpich, a popular open-source version of MPI, distributed
+by Argonne National Labs.  From within the mpich directory, type
+
+:link(mpich,http://www-unix.mcs.anl.gov/mpi)
+
+./configure --enable-shared
+make
+make install :pre
+
+You may need to use "sudo make install" in place of the last line.
+The end result should be the file libmpich.so in /usr/local/lib.
 
-Working in mode (1) does not require your machine to have MPI
-installed.  You should extend your Python with a serial version of
-LAMMPS and the dummy MPI library provided with LAMMPS.  See
-instructions below on how to do this.
 
-Working in mode (2) requires your machine to have an MPI library
-installed, but your Python does not need to be extended with MPI
-itself.  The MPI library must be a shared library (e.g. a *.so file on
-Linux) which is not typically created when MPI is built/installed.
-See instruction below on how to do this.  You should extend your
-Python with the a parallel versionn of LAMMPS which will use the
-shared MPI system library.  See instructions below on how to do this.
 
-Working in mode (3) requires your machine to have MPI installed (as a
-shared library as in (2)).  You must also extend your Python with a
-parallel version of LAMMPS (same as in (2)) and with MPI itself, via
-one of several available Python/MPI packages.  See instructions below
-on how to do the latter task.
 
-Several of the following sub-sections cover the rest of the Python
-setup discussion.  The next to last sub-section describes the Python
-syntax used to invoke LAMMPS.  The last sub-section describes example
-Python scripts included in the python directory.
 
 Before proceeding, there are 2 items to note.
 
-(1) The provided Python wrapper for LAMMPS uses the amazing and
-magical (to me) "ctypes" package in Python, which auto-generates the
-interface code needed between Python and a set of C interface routines
-for a library.  Ctypes is part of standard Python for versions 2.5 and
-later.  You can check which version of Python you have installed, by
-simply typing "python" at a shell prompt.
-
 (2) Any library wrapped by Python, including LAMMPS, must be built as
 a shared library (e.g. a *.so file on Linux and not a *.a file).  The
 python/setup_serial.py and setup.py scripts do this build for LAMMPS
@@ -131,63 +175,6 @@ will also require you to edit the python/setup_serial.py or setup.py
 scripts to enable Python to access those libraries when it builds the
 LAMMPS wrapper.
 
-:line
-:line
-
-11.1 Extending Python with a serial version of LAMMPS :link(py_1),h4
-
-From the python directory in the LAMMPS distribution, type
-
-python setup_serial.py build :pre
-
-and then one of these commands:
-
-sudo python setup_serial.py install
-python setup_serial.py install --home=~/foo :pre
-
-The "build" command should compile all the needed LAMMPS files,
-including its dummy MPI library.  The first "install" command will put
-the needed files in your Python's site-packages sub-directory, so that
-Python can load them.  For example, if you installed Python yourself
-on a Linux machine, it would typically be somewhere like
-/usr/local/lib/python2.5/site-packages.  Installing Python packages
-this way often requires you to be able to write to the Python
-directories, which may require root priveleges, hence the "sudo"
-prefix.  If this is not the case, you can drop the "sudo".  If you use
-the "sudo" prefix and you have installed Python yourself, you should
-make sure that root uses the same Python as the one you did the
-"install" in.  E.g. these 2 commands may do the install in different
-Python versions:
-
-python setup_serial.py install --home=~/foo
-python /usr/local/bin/python/setup_serial.py install --home=~/foo :pre
-
-Alternatively, you can install the LAMMPS files (or any other Python
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
-
-If these commands are successful, a {lammps.py} and
-{_lammps_serial.so} file will be put in the appropriate directory.
-
-:line
-
-11.2 Creating a shared MPI library :link(py_2),h4
-
-A shared library is one that is dynamically loadable, which is what
-Python requires.  On Linux this is a library file that ends in ".so",
-not ".a".  Such a shared library is normally not built if you
-installed MPI yourself, but it is easy to do.  Here is how to do it
-for "MPICH"_mpich, a popular open-source version of MPI, distributed
-by Argonne National Labs.  From within the mpich directory, type
-
-:link(mpich,http://www-unix.mcs.anl.gov/mpi)
-
-./configure --enable-shared
-make
-make install :pre
-
-You may need to use "sudo make install" in place of the last line.
-The end result should be the file libmpich.so in /usr/local/lib.
 
 IMPORTANT NOTE: If the file libmpich.a already exists in your
 installation directory (e.g. /usr/local/lib), you will now have both a
@@ -200,47 +187,16 @@ this happens, it means you will need to remove the file
 /usr/local/lib/libmich.so before building LAMMPS again as a
 stand-alone code.
 
-:line
+11.3 Extending Python with MPI :link(py_3),h4
 
-11.3 Extending Python with a parallel version of LAMMPS :link(py_3),h4
 
-From the python directory, type
 
-python setup.py build :pre
+If
+your Python script will run in parallel and you want to be able to
+invoke MPI calls directly from Python, you will also need to extend
+your Python with an interface to MPI.
 
-and then one of these commands:
 
-sudo python setup.py install
-python setup.py install --home=~/foo :pre
-
-The "build" command should compile all the needed LAMMPS C++ files,
-which will require MPI to be installed on your system.  This means it
-must find both the header file mpi.h and a shared library file,
-e.g. libmpich.so if the MPICH version of MPI is installed.  See the
-preceding section for how to create a shared library version of MPI if
-it does not exist.  You may need to adjust the "include_dirs" and
-"library_dirs" and "libraries" fields in python/setup.py to
-insure the Python build finds all the files it needs.
-
-The first "install" command will put the needed files in your Python's
-site-packages sub-directory, so that Python can load them.  For
-example, if you installed Python yourself on a Linux machine, it would
-typically be somewhere like /usr/local/lib/python2.5/site-packages.
-Installing Python packages this way often requires you to be able to
-write to the Python directories, which may require root priveleges,
-hence the "sudo" prefix.  If this is not the case, you can drop the
-"sudo".
-
-Alternatively, you can install the LAMMPS files (or any other Python
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
-
-If these commands are successful, a {lammps.py} and {_lammps.so} file
-will be put in the appropriate directory.
-
-:line
-
-11.4 Extending Python with MPI :link(py_4),h4
 
 There are several Python packages available that purport to wrap MPI
 as a library and allow MPI functions to be called from Python.
@@ -315,37 +271,16 @@ and see one line of output for each processor you ran on.
 
 :line
 
-11.5 Testing the Python-LAMMPS interface :link(py_5),h4
+11.4 Testing the Python-LAMMPS interface :link(py_4),h4
 
-Before using LAMMPS in a Python program, one more step is needed.  The
-interface to LAMMPS is via the Python ctypes package, which loads the
-shared LAMMPS library via a CDLL() call, which in turn is a wrapper on
-the C-library dlopen().  This command is different than a normal
-Python "import" and needs to be able to find the LAMMPS shared
-library, which is either in the Python site-packages directory or in a
-local directory you specified in the "python setup.py install"
-command, as described above.
-
-The simplest way to do this is add a line like this to your
-.cshrc or other shell start-up file.
-
-setenv LD_LIBRARY_PATH
-$\{LD_LIBRARY_PATH\}:/usr/local/lib/python2.5/site-packages :pre
-
-and then execute the shell file to insure the path has been updated.
-This will extend the path that dlopen() uses to look for shared
-libraries.
-
-To test if the serial LAMMPS library has been successfully installed
-(mode 1 above), launch Python and type
+To test if LAMMPS is now callable from Python, launch Python and type:
 
 >>> from lammps import lammps
 >>> lmp = lammps() :pre
 
-If you get no errors, you're ready to use serial LAMMPS from Python.
+If you get no errors, you're ready to use LAMMPS from Python.
+
 
-If you built LAMMPS for parallel use (mode 2 or 3 above), launch
-Python in parallel:
 
 % mpirun -np 4 python test.script :pre
 
@@ -368,15 +303,6 @@ see if the LAMMPS run says it ran on P processors or if you get output
 from P duplicated 1-processor runs written to the screen.  In the
 latter case, Pypar is not working correctly.
 
-Note that this line:
-
-from lammps import lammps :pre
-
-will import either the serial or parallel version of the LAMMPS
-library, as wrapped by lammps.py.  But if you installed both via
-setup_serial.py and setup.py, it will always import the parallel
-version, since it attempts that first.
-
 Note that if your Python script imports the Pypar package (as above),
 so that it can use MPI calls directly, then Pypar initializes MPI for
 you.  Thus the last line of your Python script should be
@@ -408,7 +334,7 @@ Python on a single processor, not in parallel.
 :line
 :line
 
-11.6 Using LAMMPS from Python :link(py_6),h4
+11.5 Using LAMMPS from Python :link(py_5),h4
 
 The Python interface to LAMMPS consists of a Python "lammps" module,
 the source code for which is in python/lammps.py, which creates a
@@ -599,7 +525,7 @@ Python script.  Isn't ctypes amazing? :l,ule
 :line
 :line
 
-11.7 Example Python scripts that use LAMMPS :link(py_7),h4
+11.6 Example Python scripts that use LAMMPS :link(py_6),h4
 
 These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of

From eb86735df2d0f7773a8999a08769f30dbf343ef8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:07:13 +0000
Subject: [PATCH 16/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8606
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/COUPLE/lammps_quest/lmpqst.d | 87 ---------------------------
 1 file changed, 87 deletions(-)
 delete mode 100644 examples/COUPLE/lammps_quest/lmpqst.d

diff --git a/examples/COUPLE/lammps_quest/lmpqst.d b/examples/COUPLE/lammps_quest/lmpqst.d
deleted file mode 100644
index 2669c73337..0000000000
--- a/examples/COUPLE/lammps_quest/lmpqst.d
+++ /dev/null
@@ -1,87 +0,0 @@
-lmpqst.o: lmpqst.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
-  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
-  /usr/include/stdio.h /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h /usr/include/stdlib.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/string.h ../library/many2one.h \
-  /usr/local/include/mpi.h ../library/one2many.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/map \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_tree.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_algobase.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++config.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/os_defines.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstring \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstddef \
-  /usr/include/string.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/climits \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/limits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/syslimits.h \
-  /usr/include/limits.h /usr/include/bits/posix1_lim.h \
-  /usr/include/bits/local_lim.h /usr/include/linux/limits.h \
-  /usr/include/bits/posix2_lim.h /usr/include/bits/xopen_lim.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdlib \
-  /usr/include/stdlib.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/new \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/iosfwd \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++locale.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdio \
-  /usr/include/stdio.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/clocale \
-  /usr/include/locale.h /usr/include/bits/locale.h \
-  /usr/include/langinfo.h /usr/include/nl_types.h /usr/include/iconv.h \
-  /usr/include/libintl.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++io.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr-default.h \
-  /usr/include/pthread.h /usr/include/sched.h /usr/include/signal.h \
-  /usr/include/bits/initspin.h /usr/include/bits/sigthread.h \
-  /usr/include/unistd.h /usr/include/bits/posix_opt.h \
-  /usr/include/bits/environments.h /usr/include/bits/confname.h \
-  /usr/include/getopt.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cctype \
-  /usr/include/ctype.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stringfwd.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/postypes.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cwchar \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ctime \
-  /usr/include/stdint.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/functexcept.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception_defines.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_pair.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/type_traits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_types.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_funcs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/concept_check.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/debug/debug.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cassert \
-  /usr/include/assert.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ext/new_allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_construct.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_function.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/cpp_type_traits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_map.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_multimap.h \
-  ../library/files.h ../library/memory.h ../library/error.h lmppath.h \
-  /home/sjplimp/lammps/src/lammps.h /usr/local/include/mpi.h \
-  /home/sjplimp/lammps/src/library.h /home/sjplimp/lammps/src/input.h \
-  /home/sjplimp/lammps/src/pointers.h /home/sjplimp/lammps/src/lammps.h \
-  /home/sjplimp/lammps/src/modify.h /home/sjplimp/lammps/src/fix.h \
-  /home/sjplimp/lammps/src/fix_external.h /home/sjplimp/lammps/src/fix.h \
-  qstexe.h

From 19986f631dda752eba1216e2031d82ebeadb70a2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:08:10 +0000
Subject: [PATCH 17/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8607
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/COUPLE/lammps_spparks/dump.mc  | 52689 ----------------------
 examples/COUPLE/lammps_spparks/dump.md  | 52689 ----------------------
 examples/COUPLE/lammps_spparks/lmpspk.d |    31 -
 3 files changed, 105409 deletions(-)
 delete mode 100644 examples/COUPLE/lammps_spparks/dump.mc
 delete mode 100644 examples/COUPLE/lammps_spparks/dump.md
 delete mode 100644 examples/COUPLE/lammps_spparks/lmpspk.d

diff --git a/examples/COUPLE/lammps_spparks/dump.mc b/examples/COUPLE/lammps_spparks/dump.mc
deleted file mode 100644
index 598f9e5ca9..0000000000
--- a/examples/COUPLE/lammps_spparks/dump.mc
+++ /dev/null
@@ -1,52689 +0,0 @@
-ITEM: TIMESTEP
-0          0
-ITEM: NUMBER OF ATOMS
-2500
-ITEM: BOX BOUNDS
-0 50
-0 50
--0.5 0.5
-ITEM: ATOMS id type x y z
-1 43 0 0 0 
-2 56 1 0 0 
-3 4 2 0 0 
-4 49 3 0 0 
-5 47 4 0 0 
-6 53 5 0 0 
-7 59 6 0 0 
-8 71 7 0 0 
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-65 55 14 1 0 
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diff --git a/examples/COUPLE/lammps_spparks/dump.md b/examples/COUPLE/lammps_spparks/dump.md
deleted file mode 100644
index bdfe95c1ed..0000000000
--- a/examples/COUPLE/lammps_spparks/dump.md
+++ /dev/null
@@ -1,52689 +0,0 @@
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-ITEM: NUMBER OF ATOMS
-2500
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-2438 15 0.745986 0.957097 0.5
-2439 15 0.763541 0.966239 0.5
-2440 15 0.780875 0.955764 0.5
-2391 15 0.798416 0.945116 0.5
-2441 15 0.798574 0.965712 0.5
-2442 15 0.816428 0.955293 0.5
-2393 74 0.838431 0.944929 0.5
-2443 15 0.835059 0.967163 0.5
-2444 74 0.856063 0.953644 0.5
-2445 74 0.875015 0.959263 0.5
-2396 74 0.905777 0.94234 0.5
-2395 74 0.885742 0.942204 0.5
-2446 74 0.895277 0.960248 0.5
-2397 74 0.927093 0.942258 0.5
-2447 74 0.916717 0.959987 0.5
-2448 74 0.937534 0.960565 0.5
-2398 74 0.947818 0.941981 0.5
-2399 74 0.968385 0.943511 0.5
-2449 74 0.958163 0.961458 0.5
-2351 74 0.994708 0.948484 0.5
-2450 74 0.979381 0.962377 0.5
-2477 74 0.518471 0.97458 0.5
-27 74 0.516855 0.994086 0.5
-2500 74 0.988049 0.98189 0.5
-2478 50 0.540377 0.985264 0.5
-2479 50 0.558312 0.977477 0.5
-2480 50 0.57578 0.987043 0.5
-2481 74 0.594418 0.97269 0.5
-31 50 0.597662 0.997696 0.5
-2482 15 0.616724 0.980776 0.5
-2483 15 0.636918 0.981079 0.5
-1299 35 0.963019 0.500114 0.5
-2484 15 0.65722 0.981314 0.5
-34 15 0.667012 0.999842 0.5
-2485 15 0.678304 0.981494 0.5
-2486 15 0.699219 0.981029 0.5
-2487 15 0.719622 0.982514 0.5
-2489 15 0.761761 0.985961 0.5
-2488 15 0.741346 0.980359 0.5
-2490 15 0.780946 0.976946 0.5
-40 15 0.783823 0.997188 0.5
-2492 15 0.816867 0.975598 0.5
-2491 15 0.800081 0.985893 0.5
-42 15 0.818896 0.995616 0.5
-2493 15 0.836951 0.986378 0.5
-44 15 0.854449 0.99576 0.5
-2494 15 0.856984 0.976526 0.5
-2499 74 0.967842 0.980175 0.5
-2496 74 0.906338 0.977342 0.5
-46 74 0.895573 0.993985 0.5
-2495 74 0.883327 0.977695 0.5
-48 74 0.936179 0.997188 0.5
-2497 74 0.926762 0.978602 0.5
-47 74 0.916011 0.996521 0.5
-49 74 0.957035 0.997776 0.5
-2498 74 0.94724 0.979308 0.5
-1282 68 0.624093 0.502539 0.5
-29 50 0.558309 0.999685 0.5
-35 15 0.687809 0.999975 0.5
diff --git a/examples/COUPLE/lammps_spparks/lmpspk.d b/examples/COUPLE/lammps_spparks/lmpspk.d
deleted file mode 100644
index 9cdd640bc3..0000000000
--- a/examples/COUPLE/lammps_spparks/lmpspk.d
+++ /dev/null
@@ -1,31 +0,0 @@
-lmpspk.o: lmpspk.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
-  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
-  /usr/include/stdio.h /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h /usr/include/stdlib.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/string.h \
-  ../library/lammps_data_write.h ../library/send2one.h \
-  /usr/local/include/mpi.h /usr/include/stdio.h ../library/many2many.h \
-  ../library/memory.h ../library/error.h spkpath.h \
-  /home/sjplimp/spparks/src/spparks.h /usr/local/include/mpi.h \
-  /usr/include/stdio.h /home/sjplimp/spparks/src/library.h \
-  /home/sjplimp/spparks/src/input.h /home/sjplimp/spparks/src/pointers.h \
-  /home/sjplimp/spparks/src/spparks.h lmppath.h \
-  /home/sjplimp/lammps/src/lammps.h /usr/local/include/mpi.h \
-  /usr/include/stdio.h /home/sjplimp/lammps/src/library.h \
-  /home/sjplimp/lammps/src/input.h /home/sjplimp/lammps/src/pointers.h \
-  /home/sjplimp/lammps/src/lammps.h /home/sjplimp/lammps/src/modify.h \
-  /home/sjplimp/lammps/src/compute.h

From c78fd4c91fed638c8d8425f22fdb20ffa677d01a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:09:14 +0000
Subject: [PATCH 18/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8608
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/COUPLE/library/error.d             | 19 -----
 examples/COUPLE/library/files.d             | 11 ---
 examples/COUPLE/library/irregular.d         | 19 -----
 examples/COUPLE/library/lammps_data_write.d | 20 ------
 examples/COUPLE/library/many2many.d         | 78 --------------------
 examples/COUPLE/library/many2one.d          | 20 ------
 examples/COUPLE/library/memory.d            | 19 -----
 examples/COUPLE/library/one2many.d          | 79 ---------------------
 examples/COUPLE/library/send2one.d          | 20 ------
 9 files changed, 285 deletions(-)
 delete mode 100644 examples/COUPLE/library/error.d
 delete mode 100644 examples/COUPLE/library/files.d
 delete mode 100644 examples/COUPLE/library/irregular.d
 delete mode 100644 examples/COUPLE/library/lammps_data_write.d
 delete mode 100644 examples/COUPLE/library/many2many.d
 delete mode 100644 examples/COUPLE/library/many2one.d
 delete mode 100644 examples/COUPLE/library/memory.d
 delete mode 100644 examples/COUPLE/library/one2many.d
 delete mode 100644 examples/COUPLE/library/send2one.d

diff --git a/examples/COUPLE/library/error.d b/examples/COUPLE/library/error.d
deleted file mode 100644
index 17e50f9211..0000000000
--- a/examples/COUPLE/library/error.d
+++ /dev/null
@@ -1,19 +0,0 @@
-error.o: error.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
-  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
-  /usr/include/stdlib.h /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/bits/types.h \
-  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
-  /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/stdio.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h error.h
diff --git a/examples/COUPLE/library/files.d b/examples/COUPLE/library/files.d
deleted file mode 100644
index 802f0f6e7a..0000000000
--- a/examples/COUPLE/library/files.d
+++ /dev/null
@@ -1,11 +0,0 @@
-files.o: files.cpp /usr/include/stdio.h /usr/include/features.h \
-  /usr/include/sys/cdefs.h /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h /usr/include/string.h /usr/include/xlocale.h \
-  files.h
diff --git a/examples/COUPLE/library/irregular.d b/examples/COUPLE/library/irregular.d
deleted file mode 100644
index d178f15906..0000000000
--- a/examples/COUPLE/library/irregular.d
+++ /dev/null
@@ -1,19 +0,0 @@
-irregular.o: irregular.cpp /usr/include/stdio.h /usr/include/features.h \
-  /usr/include/sys/cdefs.h /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h /usr/include/stdlib.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/string.h irregular.h \
-  /usr/local/include/mpi.h /usr/local/include/mpio.h \
-  /usr/local/include/mpi.h /usr/local/include/mpicxx.h memory.h error.h
diff --git a/examples/COUPLE/library/lammps_data_write.d b/examples/COUPLE/library/lammps_data_write.d
deleted file mode 100644
index ad4dcf6b95..0000000000
--- a/examples/COUPLE/library/lammps_data_write.d
+++ /dev/null
@@ -1,20 +0,0 @@
-lammps_data_write.o: lammps_data_write.cpp /usr/include/stdlib.h \
-  /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/bits/types.h \
-  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
-  /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/string.h lammps_data_write.h \
-  send2one.h /usr/local/include/mpi.h /usr/local/include/mpio.h \
-  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
-  /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \
-  /usr/include/wchar.h /usr/include/bits/wchar.h /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h memory.h error.h
diff --git a/examples/COUPLE/library/many2many.d b/examples/COUPLE/library/many2many.d
deleted file mode 100644
index 09604809a6..0000000000
--- a/examples/COUPLE/library/many2many.d
+++ /dev/null
@@ -1,78 +0,0 @@
-many2many.o: many2many.cpp /usr/local/include/mpi.h \
-  /usr/local/include/mpio.h /usr/local/include/mpi.h \
-  /usr/local/include/mpicxx.h many2many.h irregular.h memory.h error.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/map \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_tree.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_algobase.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++config.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/os_defines.h \
-  /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstring \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstddef \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/string.h /usr/include/xlocale.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/climits \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/limits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/syslimits.h \
-  /usr/include/limits.h /usr/include/bits/posix1_lim.h \
-  /usr/include/bits/local_lim.h /usr/include/linux/limits.h \
-  /usr/include/bits/posix2_lim.h /usr/include/bits/xopen_lim.h \
-  /usr/include/bits/stdio_lim.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdlib \
-  /usr/include/stdlib.h /usr/include/bits/waitflags.h \
-  /usr/include/bits/waitstatus.h /usr/include/endian.h \
-  /usr/include/bits/endian.h /usr/include/sys/types.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/time.h \
-  /usr/include/sys/select.h /usr/include/bits/select.h \
-  /usr/include/bits/sigset.h /usr/include/bits/time.h \
-  /usr/include/sys/sysmacros.h /usr/include/bits/pthreadtypes.h \
-  /usr/include/bits/sched.h /usr/include/alloca.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/new \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/iosfwd \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++locale.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdio \
-  /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \
-  /usr/include/wchar.h /usr/include/bits/wchar.h /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/sys_errlist.h /usr/include/bits/stdio.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/clocale \
-  /usr/include/locale.h /usr/include/bits/locale.h \
-  /usr/include/langinfo.h /usr/include/nl_types.h /usr/include/iconv.h \
-  /usr/include/libintl.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++io.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr-default.h \
-  /usr/include/pthread.h /usr/include/sched.h /usr/include/signal.h \
-  /usr/include/bits/initspin.h /usr/include/bits/sigthread.h \
-  /usr/include/unistd.h /usr/include/bits/posix_opt.h \
-  /usr/include/bits/environments.h /usr/include/bits/confname.h \
-  /usr/include/getopt.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cctype \
-  /usr/include/ctype.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stringfwd.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/postypes.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cwchar \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ctime \
-  /usr/include/stdint.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/functexcept.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception_defines.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_pair.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/type_traits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_types.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_funcs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/concept_check.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/debug/debug.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cassert \
-  /usr/include/assert.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ext/new_allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_construct.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_function.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/cpp_type_traits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_map.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_multimap.h
diff --git a/examples/COUPLE/library/many2one.d b/examples/COUPLE/library/many2one.d
deleted file mode 100644
index c922e63a13..0000000000
--- a/examples/COUPLE/library/many2one.d
+++ /dev/null
@@ -1,20 +0,0 @@
-many2one.o: many2one.cpp /usr/local/include/mpi.h \
-  /usr/local/include/mpio.h /usr/local/include/mpi.h \
-  /usr/local/include/mpicxx.h /usr/include/stdio.h \
-  /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h /usr/include/stdlib.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h many2one.h memory.h
diff --git a/examples/COUPLE/library/memory.d b/examples/COUPLE/library/memory.d
deleted file mode 100644
index c777f5bff2..0000000000
--- a/examples/COUPLE/library/memory.d
+++ /dev/null
@@ -1,19 +0,0 @@
-memory.o: memory.cpp /usr/local/include/mpi.h /usr/local/include/mpio.h \
-  /usr/local/include/mpi.h /usr/local/include/mpicxx.h \
-  /usr/include/stdlib.h /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/bits/types.h \
-  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
-  /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/stdio.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h memory.h error.h
diff --git a/examples/COUPLE/library/one2many.d b/examples/COUPLE/library/one2many.d
deleted file mode 100644
index 3f7261793e..0000000000
--- a/examples/COUPLE/library/one2many.d
+++ /dev/null
@@ -1,79 +0,0 @@
-one2many.o: one2many.cpp /usr/local/include/mpi.h \
-  /usr/local/include/mpio.h /usr/local/include/mpi.h \
-  /usr/local/include/mpicxx.h one2many.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/map \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_tree.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_algobase.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++config.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/os_defines.h \
-  /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstring \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstddef \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/string.h /usr/include/xlocale.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/climits \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/limits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/syslimits.h \
-  /usr/include/limits.h /usr/include/bits/posix1_lim.h \
-  /usr/include/bits/local_lim.h /usr/include/linux/limits.h \
-  /usr/include/bits/posix2_lim.h /usr/include/bits/xopen_lim.h \
-  /usr/include/bits/stdio_lim.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdlib \
-  /usr/include/stdlib.h /usr/include/bits/waitflags.h \
-  /usr/include/bits/waitstatus.h /usr/include/endian.h \
-  /usr/include/bits/endian.h /usr/include/sys/types.h \
-  /usr/include/bits/types.h /usr/include/bits/wordsize.h \
-  /usr/include/bits/typesizes.h /usr/include/time.h \
-  /usr/include/sys/select.h /usr/include/bits/select.h \
-  /usr/include/bits/sigset.h /usr/include/bits/time.h \
-  /usr/include/sys/sysmacros.h /usr/include/bits/pthreadtypes.h \
-  /usr/include/bits/sched.h /usr/include/alloca.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/new \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/iosfwd \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++locale.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cstdio \
-  /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \
-  /usr/include/wchar.h /usr/include/bits/wchar.h /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/sys_errlist.h /usr/include/bits/stdio.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/clocale \
-  /usr/include/locale.h /usr/include/bits/locale.h \
-  /usr/include/langinfo.h /usr/include/nl_types.h /usr/include/iconv.h \
-  /usr/include/libintl.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++io.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/gthr-default.h \
-  /usr/include/pthread.h /usr/include/sched.h /usr/include/signal.h \
-  /usr/include/bits/initspin.h /usr/include/bits/sigthread.h \
-  /usr/include/unistd.h /usr/include/bits/posix_opt.h \
-  /usr/include/bits/environments.h /usr/include/bits/confname.h \
-  /usr/include/getopt.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cctype \
-  /usr/include/ctype.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stringfwd.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/postypes.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cwchar \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ctime \
-  /usr/include/stdint.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/functexcept.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/exception_defines.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_pair.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/type_traits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_types.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator_base_funcs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/concept_check.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_iterator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/debug/debug.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/cassert \
-  /usr/include/assert.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/x86_64-redhat-linux/bits/c++allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/ext/new_allocator.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_construct.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_function.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/cpp_type_traits.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_map.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../include/c++/3.4.6/bits/stl_multimap.h \
-  memory.h
diff --git a/examples/COUPLE/library/send2one.d b/examples/COUPLE/library/send2one.d
deleted file mode 100644
index cd279408d7..0000000000
--- a/examples/COUPLE/library/send2one.d
+++ /dev/null
@@ -1,20 +0,0 @@
-send2one.o: send2one.cpp /usr/local/include/mpi.h \
-  /usr/local/include/mpio.h /usr/local/include/mpi.h \
-  /usr/local/include/mpicxx.h /usr/include/stdlib.h \
-  /usr/include/features.h /usr/include/sys/cdefs.h \
-  /usr/include/gnu/stubs.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stddef.h \
-  /usr/include/bits/waitflags.h /usr/include/bits/waitstatus.h \
-  /usr/include/endian.h /usr/include/bits/endian.h /usr/include/xlocale.h \
-  /usr/include/sys/types.h /usr/include/bits/types.h \
-  /usr/include/bits/wordsize.h /usr/include/bits/typesizes.h \
-  /usr/include/time.h /usr/include/sys/select.h \
-  /usr/include/bits/select.h /usr/include/bits/sigset.h \
-  /usr/include/bits/time.h /usr/include/sys/sysmacros.h \
-  /usr/include/bits/pthreadtypes.h /usr/include/bits/sched.h \
-  /usr/include/alloca.h /usr/include/stdio.h /usr/include/libio.h \
-  /usr/include/_G_config.h /usr/include/wchar.h /usr/include/bits/wchar.h \
-  /usr/include/gconv.h \
-  /usr/lib/gcc/x86_64-redhat-linux/3.4.6/include/stdarg.h \
-  /usr/include/bits/stdio_lim.h /usr/include/bits/sys_errlist.h \
-  /usr/include/bits/stdio.h send2one.h memory.h error.h

From 92549d638fa78fb763c964303948520c3870004e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:09:47 +0000
Subject: [PATCH 19/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8609
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/COUPLE/simple/log.lammps | 150 ------------------------------
 1 file changed, 150 deletions(-)
 delete mode 100644 examples/COUPLE/simple/log.lammps

diff --git a/examples/COUPLE/simple/log.lammps b/examples/COUPLE/simple/log.lammps
deleted file mode 100644
index dfea79167e..0000000000
--- a/examples/COUPLE/simple/log.lammps
+++ /dev/null
@@ -1,150 +0,0 @@
-LAMMPS (14 Aug 2012)
-# 3d Lennard-Jones melt
-
-
-
-units		lj
-
-atom_style	atomic
-
-atom_modify	map array
-
-
-
-lattice		fcc 0.8442
-
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 4 0 4 0 4
-
-create_box	1 box
-
-Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-
-Created 256 atoms
-mass		1 1.0
-
-
-
-velocity	all create 1.44 87287 loop geom
-
-
-
-pair_style	lj/cut 2.5
-
-pair_coeff	1 1 1.0 1.0 2.5
-
-
-
-neighbor	0.3 bin
-
-neigh_modify	delay 0 every 20 check no
-
-
-
-fix		1 all nve
-
-
-
-run		10
-
-Memory usage per processor = 1.82446 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
-      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
-Loop time of 0.00204515 on 1 procs for 10 steps with 256 atoms
-
-Pair  time (%) = 0.00186634 (91.2567)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000108242 (5.29261)
-Outpt time (%) = 7.86781e-06 (0.384705)
-Other time (%) = 6.27041e-05 (3.06598)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1431 ave 1431 max 1431 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9984 ave 9984 max 9984 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9984
-Ave neighs/atom = 39
-Neighbor list builds = 0
-Dangerous builds = 0
-
-
-run 10
-Memory usage per processor = 1.82446 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
-      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
-Loop time of 0.00205898 on 1 procs for 10 steps with 256 atoms
-
-Pair  time (%) = 0.00188446 (91.5239)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000113249 (5.50023)
-Outpt time (%) = 7.86781e-06 (0.382121)
-Other time (%) = 5.34058e-05 (2.59379)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1431 ave 1431 max 1431 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9952 ave 9952 max 9952 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9952
-Ave neighs/atom = 38.875
-Neighbor list builds = 0
-Dangerous builds = 0
-print 'Hello'
-Hello
-run 100
-Memory usage per processor = 1.82446 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
-     120   0.76618392   -5.7755399            0   -4.6307534  0.043194007 
-Loop time of 0.0224361 on 1 procs for 100 steps with 256 atoms
-
-Pair  time (%) = 0.01788 (79.6927)
-Neigh time (%) = 0.00273871 (12.2067)
-Comm  time (%) = 0.00126839 (5.65332)
-Outpt time (%) = 1.00136e-05 (0.0446315)
-Other time (%) = 0.000539064 (2.40266)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1403 ave 1403 max 1403 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9634 ave 9634 max 9634 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9634
-Ave neighs/atom = 37.6328
-Neighbor list builds = 5
-Dangerous builds = 0
-run 1
-Memory usage per processor = 1.82446 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     120   0.76618392   -5.7490597            0   -4.6042731   0.15552489 
-     121    0.7701256   -5.7552684            0   -4.6045924   0.12926088 
-Loop time of 0.000268936 on 1 procs for 1 steps with 256 atoms
-
-Pair  time (%) = 0.000243902 (90.6915)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 1.09673e-05 (4.07801)
-Outpt time (%) = 7.15256e-06 (2.65957)
-Other time (%) = 6.91414e-06 (2.57092)
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1403 ave 1403 max 1403 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    9635 ave 9635 max 9635 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9635
-Ave neighs/atom = 37.6367
-Neighbor list builds = 0
-Dangerous builds = 0

From f44c7cdc3810006eaca27f79ce452edd10c19e52 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:15:14 +0000
Subject: [PATCH 20/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8610
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/COUPLE/lammps_quest/dump.md | 187 ---------------------------
 examples/README                      |  40 ++++--
 2 files changed, 32 insertions(+), 195 deletions(-)
 delete mode 100644 examples/COUPLE/lammps_quest/dump.md

diff --git a/examples/COUPLE/lammps_quest/dump.md b/examples/COUPLE/lammps_quest/dump.md
deleted file mode 100644
index b8c0ec5468..0000000000
--- a/examples/COUPLE/lammps_quest/dump.md
+++ /dev/null
@@ -1,187 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 0 0 0 -0.00652424 -0.00652289 -0.0065224 
-2 1 1.3575 1.3575 1.3575 0.00359173 0.00359078 0.00358902 
-3 1 2.715 0 2.715 -0.00646112 -0.00652499 -0.00645833 
-4 1 4.0725 1.3575 4.0725 0.00383024 0.00359102 0.00383161 
-5 1 2.715 2.715 0 -0.00646019 -0.00645897 -0.00652698 
-6 1 4.0725 4.0725 1.3575 0.00383024 0.0038304 0.00359162 
-7 1 0 2.715 2.715 -0.00652541 -0.0064602 -0.00645869 
-8 1 1.3575 4.0725 4.0725 0.00359068 0.00383168 0.00383147 
-ITEM: TIMESTEP
-1
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.000986604 -0.00232165 0.00392008 -0.0483953 0.0854593 -0.0578272 
-2 1 1.35793 1.35981 1.35501 0.075381 -0.126275 0.0556375 
-3 1 2.71606 -0.00082288 2.71922 -0.0658443 0.0426394 -0.00100623 
-4 1 4.0729 1.3628 4.06972 0.0537228 -0.165019 0.101496 
-5 1 2.71797 2.71335 -5.63181e-05 -0.0238263 0.112693 -0.0391969 
-6 1 4.07418 4.07493 1.35951 -0.0494273 -0.0951751 0.0166638 
-7 1 0.000715069 2.71066 2.71152 -0.00877351 0.0340303 -0.0751798 
-8 1 1.35124 4.07159 4.07115 0.120098 -0.0552283 0.0658386 
-ITEM: TIMESTEP
-2
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.00198984 -0.00461393 0.0078203 -0.0905324 0.158532 -0.0781441 
-2 1 1.35838 1.36207 1.35255 0.147081 -0.25142 0.103305 
-3 1 2.7171 -0.00163111 2.72344 -0.114857 0.0861899 0.0307592 
-4 1 4.07331 1.36804 4.06698 0.0903166 -0.325991 0.195785 
-5 1 2.72092 2.71174 -0.000126105 -0.0335059 0.225338 -0.0740157 
-6 1 4.07584 4.07733 1.36152 -0.104701 -0.194864 0.0221085 
-7 1 0.00142712 2.70634 2.70802 -0.00659059 0.0387712 -0.174153 
-8 1 1.34502 4.07067 4.06982 0.239235 -0.109429 0.131369 
-ITEM: TIMESTEP
-3
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.00302418 -0.00685173 0.0116937 -0.138459 0.211414 -0.0627705 
-2 1 1.35889 1.36425 1.35012 0.204919 -0.364194 0.152032 
-3 1 2.7181 -0.00240972 2.72767 -0.150534 0.12078 0.102104 
-4 1 4.07375 1.37317 4.06431 0.126021 -0.476185 0.28244 
-5 1 2.72387 2.7102 -0.000221323 -0.0230648 0.320983 -0.105641 
-6 1 4.07746 4.07967 1.36354 -0.15311 -0.292656 0.0226707 
-7 1 0.00213691 2.70202 2.70445 0.000818013 0.0192117 -0.289335 
-8 1 1.33888 4.06971 4.06854 0.349725 -0.162753 0.184284 
-ITEM: TIMESTEP
-4
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.00410609 -0.0090169 0.0155455 -0.17626 0.269662 -0.04797 
-2 1 1.35947 1.3663 1.34774 0.249888 -0.474543 0.20295 
-3 1 2.71905 -0.00314683 2.73193 -0.18422 0.154472 0.167113 
-4 1 4.07424 1.37813 4.06173 0.16567 -0.616942 0.35472 
-5 1 2.72681 2.70877 -0.000352842 0.00390548 0.400171 -0.13318 
-6 1 4.07904 4.0819 1.36556 -0.189279 -0.386115 0.0272106 
-7 1 0.00284698 2.69772 2.70079 -0.000812898 0.0573289 -0.352103 
-8 1 1.33286 4.06869 4.06732 0.437927 -0.211666 0.220039 
-ITEM: TIMESTEP
-5
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.00524857 -0.0110894 0.0193808 -0.19668 0.351392 -0.0771479 
-2 1 1.36013 1.36819 1.34543 0.294906 -0.586882 0.24918 
-3 1 2.71994 -0.00383087 2.73626 -0.223913 0.196444 0.166634 
-4 1 4.07479 1.38289 4.05928 0.204996 -0.750269 0.420627 
-5 1 2.72975 2.70749 -0.000530122 0.0299979 0.473905 -0.153988 
-6 1 4.08054 4.084 1.3676 -0.22979 -0.469404 0.0326298 
-7 1 0.00355678 2.69343 2.697 -0.014869 0.177552 -0.337096 
-8 1 1.32699 4.0676 4.06618 0.510555 -0.252292 0.249453 
-ITEM: TIMESTEP
-6
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.00645864 -0.0130412 0.0231896 -0.200816 0.453974 -0.152794 
-2 1 1.36089 1.36988 1.3432 0.341858 -0.692757 0.285097 
-3 1 2.72075 -0.0044474 2.74064 -0.268506 0.240674 0.101381 
-4 1 4.0754 1.38738 4.05697 0.236039 -0.870672 0.484412 
-5 1 2.7327 2.70636 -0.000760313 0.0408035 0.550622 -0.17088 
-6 1 4.08197 4.08594 1.36965 -0.27639 -0.539613 0.0327744 
-7 1 0.00426146 2.6892 2.6931 -0.0299992 0.301142 -0.306059 
-8 1 1.3213 4.06642 4.06512 0.57429 -0.285155 0.278928 
-ITEM: TIMESTEP
-7
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.0077377 -0.0148369 0.0269459 -0.191063 0.562211 -0.252682 
-2 1 1.36177 1.37133 1.34108 0.388314 -0.784695 0.312204 
-3 1 2.72146 -0.00498124 2.74505 -0.30201 0.275024 0.0457599 
-4 1 4.0761 1.39158 4.05482 0.259732 -0.972807 0.540051 
-5 1 2.73567 2.70543 -0.00104922 0.026814 0.632136 -0.180042 
-6 1 4.08331 4.08769 1.37171 -0.328189 -0.598444 0.0277326 
-7 1 0.00495583 2.68508 2.68909 -0.0389129 0.369519 -0.308469 
-8 1 1.3158 4.06515 4.06416 0.629427 -0.312981 0.303369 
-ITEM: TIMESTEP
-8
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.00908242 -0.0164395 0.0306154 -0.175469 0.660237 -0.347158 
-2 1 1.36279 1.37251 1.33906 0.430493 -0.860341 0.331059 
-3 1 2.72208 -0.00542057 2.74948 -0.318127 0.294636 0.0282261 
-4 1 4.07689 1.39544 4.05286 0.276747 -1.05697 0.587084 
-5 1 2.73864 2.70471 -0.00139999 -0.0138987 0.710101 -0.181152 
-6 1 4.08453 4.08924 1.37377 -0.381968 -0.643699 0.0157781 
-7 1 0.00563684 2.68109 2.68498 -0.0436248 0.401553 -0.327864 
-8 1 1.31052 4.06376 4.06331 0.67551 -0.332179 0.323225 
-ITEM: TIMESTEP
-9
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.0104874 -0.0178153 0.0341655 -0.16224 0.735302 -0.411277 
-2 1 1.36395 1.37339 1.33715 0.466739 -0.920802 0.3422 
-3 1 2.72258 -0.00575867 2.75392 -0.322043 0.302858 0.032654 
-4 1 4.07777 1.39894 4.05111 0.28861 -1.12464 0.62622 
-5 1 2.74161 2.70423 -0.00181301 -0.0764083 0.783359 -0.17477 
-6 1 4.08562 4.09057 1.37585 -0.434359 -0.676638 -0.000509694 
-7 1 0.00630285 2.67723 2.68076 -0.0456585 0.412569 -0.35258 
-8 1 1.30547 4.06227 4.06256 0.71144 -0.344012 0.337553 
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-8
-ITEM: BOX BOUNDS
-0 5.43
-0 5.43
-0 5.43
-ITEM: ATOMS id type x y z fx fy fz 
-1 1 -0.0119482 -0.0189383 0.0375744 -0.152028 0.788087 -0.447056 
-2 1 1.36527 1.37396 1.33537 0.496672 -0.968868 0.347247 
-3 1 2.72297 -0.0059927 2.75837 -0.318551 0.305012 0.0496021 
-4 1 4.07875 1.40205 4.04957 0.297098 -1.17819 0.659295 
-5 1 2.74455 2.70403 -0.00228608 -0.149266 0.845995 -0.163206 
-6 1 4.08656 4.09166 1.37792 -0.483288 -0.697322 -0.0212023 
-7 1 0.00695317 2.67351 2.67641 -0.0468461 0.409146 -0.377473 
-8 1 1.30067 4.06065 4.06193 0.736863 -0.346737 0.346271 
diff --git a/examples/README b/examples/README
index 5f614b9688..825faf2c82 100644
--- a/examples/README
+++ b/examples/README
@@ -1,12 +1,26 @@
 LAMMPS example problems
 
+There are 3 flavors of sub-directories in this file, each with sample
+problems you can run with LAMMPS.
+
+lower-case directories = simple test problems for LAMMPS and its packages
+upper-case directories = more complex problems
+USER directory with its own sub-directories = tests for USER packages
+
+Each is discussed below.
+
+------------------------------------------
+
+Lower-case directories
+
 Each of these sub-directories contains a sample problem you can run
 with LAMMPS.  Most are 2d models so that they run quickly, requiring a
 few seconds to a few minutes to run on a desktop machine.  Each
 problem has an input script (in.*) and produces a log file (log.*) and
 (optionally) a dump file (dump.*) or image files (image.*) when it
 runs.  Some use a data file (data.*) of initial coordinates as
-additional input.
+additional input.  Some require that you install one or more optional
+LAMMPS packages.
 
 A few sample log file outputs on different machines and different
 numbers of processors are included in the directories to compare your
@@ -77,12 +91,22 @@ create a GIF file suitable for viewing in a browser.
 
 ------------------------------------------
 
-There is also an ELASTIC directory with an example script for
-computing elastic constants, using a zero temperature Si example.  See
-the in.elastic file for more info.
+Upper-case directories
 
-There is also a USER directory which contains subdirectories of
-user-provided examples for user packages.  See the README files in
-those directories for more info.  See the doc/Section_start.html file
-for more info about user packages.
+The COUPLE directory has examples of how to use LAMMPS as a library,
+either by itself or in tandem with another code or library.  See the
+COUPLE/README file to get started.
+
+The ELASTIC directory has an example script for computing elastic
+constants, using a zero temperature Si example.  See the
+ELASTIC/in.elastic file for more info.
+
+------------------------------------------
+
+USER directory
+
+The USER directory contains subdirectories of user-provided example
+scripts for ser packages.  See the README files in those directories
+for more info.  See the doc/Section_start.html file for more info
+about installing and building user packages.
 

From bb21105aa0c699865e315930a6471cca20159dac Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:17:33 +0000
Subject: [PATCH 21/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8611
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.txt | 15 ++++++++-------
 doc/Section_start.txt | 16 ++++++++--------
 2 files changed, 16 insertions(+), 15 deletions(-)

diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index fb94ceeaf8..b02ef0b79b 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -654,8 +654,8 @@ invoked with minimal overhead (no setup or clean-up) if you wish to do
 multiple short runs, driven by another program.
 
 Examples of driver codes that call LAMMPS as a library are included in
-the "couple" directory of the LAMMPS distribution; see couple/README
-for more details:
+the examples/COUPLE directory of the LAMMPS distribution; see
+examples/COUPLE/README for more details:
 
 simple: simple driver programs in C++ and C which invoke LAMMPS as a
 library :ulb,l
@@ -1807,11 +1807,12 @@ details.
 The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
 them to src/library.cpp and src/library.h, as well as to the "Python
-interface"_Section_python.html.  The routines you add can access
-or change any LAMMPS data you wish.  The couple and python directories
-have example C++ and C and Python codes which show how a driver code
-can link to LAMMPS as a library, run LAMMPS on a subset of processors,
-grab data from LAMMPS, change it, and put it back into LAMMPS.
+interface"_Section_python.html.  The routines you add can access or
+change any LAMMPS data you wish.  The examples/COUPLE and python
+directories have example C++ and C and Python codes which show how a
+driver code can link to LAMMPS as a library, run LAMMPS on a subset of
+processors, grab data from LAMMPS, change it, and put it back into
+LAMMPS.
 
 :line
 
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index d0641e3097..ff28bf4285 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -39,7 +39,6 @@ sub-directories:
 README: text file
 LICENSE: the GNU General Public License (GPL)
 bench: benchmark problems
-couple: code coupling examples, using LAMMPS as a library
 doc: documentation
 examples: simple test problems
 potentials: embedded atom method (EAM) potential files
@@ -794,13 +793,14 @@ When used from a C or Fortran program or a scripting language, the
 library has a simple function-style interface, provided in
 src/library.cpp and src/library.h.
 
-See the sample codes couple/simple/simple.cpp and simple.c as examples
-of C++ and C codes that invoke LAMMPS thru its library interface.
-There are other examples as well in the couple directory which are
-discussed in "Section_howto 10"_Section_howto.html#howto_10 of the
-manual.  See "Section_python"_Section_python.html of the manual for a
-description of the Python wrapper provided with LAMMPS that operates
-through the LAMMPS library interface.
+See the sample codes in the examples/COUPLE/simple directory as
+examples of C++ and C codes that invoke LAMMPS thru its library
+interface.  There are other examples as well in the examples/COUPLE
+directory which are discussed in "Section_howto
+10"_Section_howto.html#howto_10 of the manual.  See
+"Section_python"_Section_python.html of the manual for a description
+of the Python wrapper provided with LAMMPS that operates through the
+LAMMPS library interface.
 
 The files src/library.cpp and library.h contain the C-style interface
 to LAMMPS.  See "Section_howto 19"_Section_howto.html#howto_19 of the

From 45ccb34ac32da5a51f5a7d005e00f48c8387edfb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:17:43 +0000
Subject: [PATCH 22/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8612
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html  |  15 +-
 doc/Section_python.html | 303 ++++++++++++++--------------------------
 doc/Section_start.html  |  16 +--
 3 files changed, 122 insertions(+), 212 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index ea4e93f11c..2d9cca3028 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -659,8 +659,8 @@ invoked with minimal overhead (no setup or clean-up) if you wish to do
 multiple short runs, driven by another program.
 </P>
 <P>Examples of driver codes that call LAMMPS as a library are included in
-the "couple" directory of the LAMMPS distribution; see couple/README
-for more details:
+the examples/COUPLE directory of the LAMMPS distribution; see
+examples/COUPLE/README for more details:
 </P>
 <UL><LI>simple: simple driver programs in C++ and C which invoke LAMMPS as a
 library 
@@ -1820,11 +1820,12 @@ details.
 <P>The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
 them to src/library.cpp and src/library.h, as well as to the <A HREF = "Section_python.html">Python
-interface</A>.  The routines you add can access
-or change any LAMMPS data you wish.  The couple and python directories
-have example C++ and C and Python codes which show how a driver code
-can link to LAMMPS as a library, run LAMMPS on a subset of processors,
-grab data from LAMMPS, change it, and put it back into LAMMPS.
+interface</A>.  The routines you add can access or
+change any LAMMPS data you wish.  The examples/COUPLE and python
+directories have example C++ and C and Python codes which show how a
+driver code can link to LAMMPS as a library, run LAMMPS on a subset of
+processors, grab data from LAMMPS, change it, and put it back into
+LAMMPS.
 </P>
 <HR>
 
diff --git a/doc/Section_python.html b/doc/Section_python.html
index e8b768c5d8..0a577bccec 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -14,19 +14,22 @@
 <P>This section describes how to build and use LAMMPS via a Python
 interface.
 </P>
-<UL><LI>11.1 <A HREF = "#py_1">Extending Python with a serial version of LAMMPS</A>
-<LI>11.2 <A HREF = "#py_2">Creating a shared MPI library</A>
-<LI>11.3 <A HREF = "#py_3">Extending Python with a parallel version of LAMMPS</A>
-<LI>11.4 <A HREF = "#py_4">Extending Python with MPI</A>
-<LI>11.5 <A HREF = "#py_5">Testing the Python-LAMMPS interface</A>
-<LI>11.6 <A HREF = "#py_6">Using LAMMPS from Python</A>
-<LI>11.7 <A HREF = "#py_7">Example Python scripts that use LAMMPS</A> 
+<UL><LI>11.1 <A HREF = "#py_1">Setting necessary environment variables</A>
+<LI>11.2 <A HREF = "#py_2">Building LAMMPS as a shared library</A>
+<LI>11.3 <A HREF = "#py_3">Extending Python with MPI</A>
+<LI>11.4 <A HREF = "#py_4">Testing the Python-LAMMPS interface</A>
+<LI>11.5 <A HREF = "#py_5">Using LAMMPS from Python</A>
+<LI>11.6 <A HREF = "#py_6">Example Python scripts that use LAMMPS</A> 
 </UL>
-<P>The LAMMPS distribution includes some Python code in its python
-directory which wraps the library interface to LAMMPS.  This makes it
-is possible to run LAMMPS, invoke LAMMPS commands or give it an input
-script, extract LAMMPS results, an modify internal LAMMPS variables,
-either from a Python script or interactively from a Python prompt.
+<P>The LAMMPS distribution includes the file python/lammps.py which wraps
+the library interface to LAMMPS.  This file makes it is possible to
+run LAMMPS, invoke LAMMPS commands or give it an input script, extract
+LAMMPS results, an modify internal LAMMPS variables, either from a
+Python script or interactively from a Python prompt.  You can do the
+former in serial or parallel.  Running Python interactively in
+parallel does not generally work, unless you have a package installed
+that extends your Python to enable multiple instances of Python to
+read what you type.
 </P>
 <P><A HREF = "http://www.python.org">Python</A> is a powerful scripting and programming
 language which can be used to wrap software like LAMMPS and other
@@ -40,75 +43,107 @@ section</A> for a description of the library
 interface provided in src/library.cpp and src/library.h and how to
 extend it for your needs.  As described below, that interface is what
 is exposed to Python.  It is designed to be easy to add functions to.
-This has the effect of extending the Python inteface as well.  See
-details below.
+This can easily extend the Python inteface as well.  See details
+below.
 </P>
-<P>By using the Python interface LAMMPS can also be coupled with a GUI or
-visualization tools that display graphs or animations in real time as
-LAMMPS runs.  Examples of such scripts are inlcluded in the python
-directory.
+<P>By using the Python interface, LAMMPS can also be coupled with a GUI
+or other visualization tools that display graphs or animations in real
+time as LAMMPS runs.  Examples of such scripts are inlcluded in the
+python directory.
 </P>
-<P>Two advantages of using Python are how concise the language is and
+<P>Two advantages of using Python are how concise the language is, and
 that it can be run interactively, enabling rapid development and
 debugging of programs.  If you use it to mostly invoke costly
 operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
 LAMMPS thru Python will be negligible.
 </P>
-<P>Before using LAMMPS from a Python script, the Python on your machine
-must be "extended" to include an interface to the LAMMPS library.  If
-your Python script will invoke MPI operations, you will also need to
-extend your Python with an interface to MPI itself.
+<P>Before using LAMMPS from a Python script, you have to do two things.
+You need to set two environment variables.  And you need to build
+LAMMPS as a dynamic shared library, so it can be loaded by Python.
+Both these steps are discussed below.
 </P>
-<P>Thus you should first decide how you intend to use LAMMPS from Python.
-There are 3 options:
+<P>The Python wrapper for LAMMPS uses the amazing and magical (to me)
+"ctypes" package in Python, which auto-generates the interface code
+needed between Python and a set of C interface routines for a library.
+Ctypes is part of standard Python for versions 2.5 and later.  You can
+check which version of Python you have installed, by simply typing
+"python" at a shell prompt.
 </P>
-<P>(1) Use LAMMPS on a single processor running Python.
+<HR>
+
+<HR>
+
+<A NAME = "py_1"></A><H4>11.1 Setting necessary environment variables 
+</H4>
+<P>For Python to use the LAMMPS interface, it needs to find two files.
+The paths to these files need to be added to two environment variables
+that Python checks.
 </P>
-<P>(2) Use LAMMPS in parallel, where each processor runs Python, but your
-Python program does not use MPI.
+<P>The first is the environment variable PYTHONPATH.  It needs
+to include the directory where the python/lammps.py file is.
 </P>
-<P>(3) Use LAMMPS in parallel, where each processor runs Python, and your
-Python script also makes MPI calls through a Python/MPI interface.
+<P>For the csh or tcsh shells, you could add something like this to your
+~/.cshrc file:
 </P>
-<P>Note that for (2) and (3) you will not be able to use Python
-interactively by typing commands and getting a response.  This is
-because you will have multiple instances of Python running (e.g. on a
-parallel machine) and they cannot all read what you type.
+<PRE>setenv PYTHONPATH $<I>PYTHONPATH</I>:/home/sjplimp/lammps/python 
+</PRE>
+<P>The second is the environment variable LD_LIBRARY_PATH, which is used
+by the operating system to find dynamic shared libraries when it loads
+them.  It needs to include the directory where the shared LAMMPS
+library will be.  Normally this is the LAMMPS src dir, as explained in
+the following section.
 </P>
-<P>Working in mode (1) does not require your machine to have MPI
-installed.  You should extend your Python with a serial version of
-LAMMPS and the dummy MPI library provided with LAMMPS.  See
-instructions below on how to do this.
+<P>For the csh or tcsh shells, you could add something like this to your
+~/.cshrc file:
 </P>
-<P>Working in mode (2) requires your machine to have an MPI library
-installed, but your Python does not need to be extended with MPI
-itself.  The MPI library must be a shared library (e.g. a *.so file on
-Linux) which is not typically created when MPI is built/installed.
-See instruction below on how to do this.  You should extend your
-Python with the a parallel versionn of LAMMPS which will use the
-shared MPI system library.  See instructions below on how to do this.
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
+</PRE>
+<P>Note that a LAMMPS build may depend on several auxiliary libraries,
+which are specied in your low-level src/Makefile.foo file.  For
+example, an MPI library, the FFTW library, a JPEG library, etc.
+Depending on what LAMMPS packages you have installed, you may
+pre-build additional libraries in the lib directories, which are linked
+to in your LAMMPS build.
 </P>
-<P>Working in mode (3) requires your machine to have MPI installed (as a
-shared library as in (2)).  You must also extend your Python with a
-parallel version of LAMMPS (same as in (2)) and with MPI itself, via
-one of several available Python/MPI packages.  See instructions below
-on how to do the latter task.
+<P>As discussed below, in you are including those options in LAMMPS, all
+of the auxiliary libraries have to be available as shared libraries
+for Python to successfully load LAMMPS.  If they are not in default
+places where the operating system can find them, then you also have to
+add their paths to the LD_LIBRARY_PATH environment variable.
 </P>
-<P>Several of the following sub-sections cover the rest of the Python
-setup discussion.  The next to last sub-section describes the Python
-syntax used to invoke LAMMPS.  The last sub-section describes example
-Python scripts included in the python directory.
+<P>For example, if you are using the dummy MPI library provided in
+src/STUBS, you need to add something like this to your ~/.cshrc file:
+</P>
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src/STUBS 
+</PRE>
+<P>If you are using the LAMMPS USER-ATC package, you need to add
+something like this to your ~/.cshrc file:
+</P>
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/lib/atc 
+</PRE>
+<HR>
+
+<A NAME = "py_2"></A><H4>11.2 Building LAMMPS as a shared library 
+</H4>
+<P>A shared library is one that is dynamically loadable, which is what
+Python requires.  On Linux this is a library file that ends in ".so",
+not ".a".  Such a shared library is normally not built if you
+installed MPI yourself, but it is easy to do.  Here is how to do it
+for <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH</A>, a popular open-source version of MPI, distributed
+by Argonne National Labs.  From within the mpich directory, type
+</P>
+
+
+<PRE>./configure --enable-shared
+make
+make install 
+</PRE>
+<P>You may need to use "sudo make install" in place of the last line.
+The end result should be the file libmpich.so in /usr/local/lib.
 </P>
 <P>Before proceeding, there are 2 items to note.
 </P>
-<P>(1) The provided Python wrapper for LAMMPS uses the amazing and
-magical (to me) "ctypes" package in Python, which auto-generates the
-interface code needed between Python and a set of C interface routines
-for a library.  Ctypes is part of standard Python for versions 2.5 and
-later.  You can check which version of Python you have installed, by
-simply typing "python" at a shell prompt.
-</P>
 <P>(2) Any library wrapped by Python, including LAMMPS, must be built as
 a shared library (e.g. a *.so file on Linux and not a *.a file).  The
 python/setup_serial.py and setup.py scripts do this build for LAMMPS
@@ -134,65 +169,6 @@ will also require you to edit the python/setup_serial.py or setup.py
 scripts to enable Python to access those libraries when it builds the
 LAMMPS wrapper.
 </P>
-<HR>
-
-<HR>
-
-<A NAME = "py_1"></A><H4>11.1 Extending Python with a serial version of LAMMPS 
-</H4>
-<P>From the python directory in the LAMMPS distribution, type
-</P>
-<PRE>python setup_serial.py build 
-</PRE>
-<P>and then one of these commands:
-</P>
-<PRE>sudo python setup_serial.py install
-python setup_serial.py install --home=~/foo 
-</PRE>
-<P>The "build" command should compile all the needed LAMMPS files,
-including its dummy MPI library.  The first "install" command will put
-the needed files in your Python's site-packages sub-directory, so that
-Python can load them.  For example, if you installed Python yourself
-on a Linux machine, it would typically be somewhere like
-/usr/local/lib/python2.5/site-packages.  Installing Python packages
-this way often requires you to be able to write to the Python
-directories, which may require root priveleges, hence the "sudo"
-prefix.  If this is not the case, you can drop the "sudo".  If you use
-the "sudo" prefix and you have installed Python yourself, you should
-make sure that root uses the same Python as the one you did the
-"install" in.  E.g. these 2 commands may do the install in different
-Python versions:
-</P>
-<PRE>python setup_serial.py install --home=~/foo
-python /usr/local/bin/python/setup_serial.py install --home=~/foo 
-</PRE>
-<P>Alternatively, you can install the LAMMPS files (or any other Python
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
-</P>
-<P>If these commands are successful, a <I>lammps.py</I> and
-<I>_lammps_serial.so</I> file will be put in the appropriate directory.
-</P>
-<HR>
-
-<A NAME = "py_2"></A><H4>11.2 Creating a shared MPI library 
-</H4>
-<P>A shared library is one that is dynamically loadable, which is what
-Python requires.  On Linux this is a library file that ends in ".so",
-not ".a".  Such a shared library is normally not built if you
-installed MPI yourself, but it is easy to do.  Here is how to do it
-for <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH</A>, a popular open-source version of MPI, distributed
-by Argonne National Labs.  From within the mpich directory, type
-</P>
-
-
-<PRE>./configure --enable-shared
-make
-make install 
-</PRE>
-<P>You may need to use "sudo make install" in place of the last line.
-The end result should be the file libmpich.so in /usr/local/lib.
-</P>
 <P>IMPORTANT NOTE: If the file libmpich.a already exists in your
 installation directory (e.g. /usr/local/lib), you will now have both a
 static and shared MPI library.  This will be fine for running LAMMPS
@@ -204,48 +180,13 @@ this happens, it means you will need to remove the file
 /usr/local/lib/libmich.so before building LAMMPS again as a
 stand-alone code.
 </P>
-<HR>
-
-<A NAME = "py_3"></A><H4>11.3 Extending Python with a parallel version of LAMMPS 
+<A NAME = "py_3"></A><H4>11.3 Extending Python with MPI 
 </H4>
-<P>From the python directory, type
+<P>If
+your Python script will run in parallel and you want to be able to
+invoke MPI calls directly from Python, you will also need to extend
+your Python with an interface to MPI.
 </P>
-<PRE>python setup.py build 
-</PRE>
-<P>and then one of these commands:
-</P>
-<PRE>sudo python setup.py install
-python setup.py install --home=~/foo 
-</PRE>
-<P>The "build" command should compile all the needed LAMMPS C++ files,
-which will require MPI to be installed on your system.  This means it
-must find both the header file mpi.h and a shared library file,
-e.g. libmpich.so if the MPICH version of MPI is installed.  See the
-preceding section for how to create a shared library version of MPI if
-it does not exist.  You may need to adjust the "include_dirs" and
-"library_dirs" and "libraries" fields in python/setup.py to
-insure the Python build finds all the files it needs.
-</P>
-<P>The first "install" command will put the needed files in your Python's
-site-packages sub-directory, so that Python can load them.  For
-example, if you installed Python yourself on a Linux machine, it would
-typically be somewhere like /usr/local/lib/python2.5/site-packages.
-Installing Python packages this way often requires you to be able to
-write to the Python directories, which may require root priveleges,
-hence the "sudo" prefix.  If this is not the case, you can drop the
-"sudo".
-</P>
-<P>Alternatively, you can install the LAMMPS files (or any other Python
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
-</P>
-<P>If these commands are successful, a <I>lammps.py</I> and <I>_lammps.so</I> file
-will be put in the appropriate directory.
-</P>
-<HR>
-
-<A NAME = "py_4"></A><H4>11.4 Extending Python with MPI 
-</H4>
 <P>There are several Python packages available that purport to wrap MPI
 as a library and allow MPI functions to be called from Python.
 </P>
@@ -319,37 +260,14 @@ print "Proc %d out of %d procs" % (pypar.rank(),pypar.size())
 </P>
 <HR>
 
-<A NAME = "py_5"></A><H4>11.5 Testing the Python-LAMMPS interface 
+<A NAME = "py_4"></A><H4>11.4 Testing the Python-LAMMPS interface 
 </H4>
-<P>Before using LAMMPS in a Python program, one more step is needed.  The
-interface to LAMMPS is via the Python ctypes package, which loads the
-shared LAMMPS library via a CDLL() call, which in turn is a wrapper on
-the C-library dlopen().  This command is different than a normal
-Python "import" and needs to be able to find the LAMMPS shared
-library, which is either in the Python site-packages directory or in a
-local directory you specified in the "python setup.py install"
-command, as described above.
-</P>
-<P>The simplest way to do this is add a line like this to your
-.cshrc or other shell start-up file.
-</P>
-<PRE>setenv LD_LIBRARY_PATH
-${LD_LIBRARY_PATH}:/usr/local/lib/python2.5/site-packages 
-</PRE>
-<P>and then execute the shell file to insure the path has been updated.
-This will extend the path that dlopen() uses to look for shared
-libraries.
-</P>
-<P>To test if the serial LAMMPS library has been successfully installed
-(mode 1 above), launch Python and type
+<P>To test if LAMMPS is now callable from Python, launch Python and type:
 </P>
 <PRE>>>> from lammps import lammps
 >>> lmp = lammps() 
 </PRE>
-<P>If you get no errors, you're ready to use serial LAMMPS from Python.
-</P>
-<P>If you built LAMMPS for parallel use (mode 2 or 3 above), launch
-Python in parallel:
+<P>If you get no errors, you're ready to use LAMMPS from Python.
 </P>
 <PRE>% mpirun -np 4 python test.script 
 </PRE>
@@ -372,15 +290,6 @@ see if the LAMMPS run says it ran on P processors or if you get output
 from P duplicated 1-processor runs written to the screen.  In the
 latter case, Pypar is not working correctly.
 </P>
-<P>Note that this line:
-</P>
-<PRE>from lammps import lammps 
-</PRE>
-<P>will import either the serial or parallel version of the LAMMPS
-library, as wrapped by lammps.py.  But if you installed both via
-setup_serial.py and setup.py, it will always import the parallel
-version, since it attempts that first.
-</P>
 <P>Note that if your Python script imports the Pypar package (as above),
 so that it can use MPI calls directly, then Pypar initializes MPI for
 you.  Thus the last line of your Python script should be
@@ -413,7 +322,7 @@ Python on a single processor, not in parallel.
 
 <HR>
 
-<A NAME = "py_6"></A><H4>11.6 Using LAMMPS from Python 
+<A NAME = "py_5"></A><H4>11.5 Using LAMMPS from Python 
 </H4>
 <P>The Python interface to LAMMPS consists of a Python "lammps" module,
 the source code for which is in python/lammps.py, which creates a
@@ -605,7 +514,7 @@ Python script.  Isn't ctypes amazing?
 
 <HR>
 
-<A NAME = "py_7"></A><H4>11.7 Example Python scripts that use LAMMPS 
+<A NAME = "py_6"></A><H4>11.6 Example Python scripts that use LAMMPS 
 </H4>
 <P>These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of
diff --git a/doc/Section_start.html b/doc/Section_start.html
index eef8e51a83..93c3d6aabd 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -44,7 +44,6 @@ sub-directories:
 <TR><TD >README</TD><TD > text file</TD></TR>
 <TR><TD >LICENSE</TD><TD > the GNU General Public License (GPL)</TD></TR>
 <TR><TD >bench</TD><TD > benchmark problems</TD></TR>
-<TR><TD >couple</TD><TD > code coupling examples, using LAMMPS as a library</TD></TR>
 <TR><TD >doc</TD><TD > documentation</TD></TR>
 <TR><TD >examples</TD><TD > simple test problems</TD></TR>
 <TR><TD >potentials</TD><TD > embedded atom method (EAM) potential files</TD></TR>
@@ -800,13 +799,14 @@ within your application code, as needed.
 library has a simple function-style interface, provided in
 src/library.cpp and src/library.h.
 </P>
-<P>See the sample codes couple/simple/simple.cpp and simple.c as examples
-of C++ and C codes that invoke LAMMPS thru its library interface.
-There are other examples as well in the couple directory which are
-discussed in <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the
-manual.  See <A HREF = "Section_python.html">Section_python</A> of the manual for a
-description of the Python wrapper provided with LAMMPS that operates
-through the LAMMPS library interface.
+<P>See the sample codes in the examples/COUPLE/simple directory as
+examples of C++ and C codes that invoke LAMMPS thru its library
+interface.  There are other examples as well in the examples/COUPLE
+directory which are discussed in <A HREF = "Section_howto.html#howto_10">Section_howto
+10</A> of the manual.  See
+<A HREF = "Section_python.html">Section_python</A> of the manual for a description
+of the Python wrapper provided with LAMMPS that operates through the
+LAMMPS library interface.
 </P>
 <P>The files src/library.cpp and library.h contain the C-style interface
 to LAMMPS.  See <A HREF = "Section_howto.html#howto_19">Section_howto 19</A> of the

From f699bd6ca8134c9f6b5b38c83d1cfd5565f47b76 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:27:54 +0000
Subject: [PATCH 23/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8613
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_python.html | 292 +++++++++++++++++++++++----------------
 doc/Section_python.txt  | 293 +++++++++++++++++++++++-----------------
 doc/Section_start.html  |  84 +++++++++---
 doc/Section_start.txt   |  84 +++++++++---
 4 files changed, 466 insertions(+), 287 deletions(-)

diff --git a/doc/Section_python.html b/doc/Section_python.html
index 0a577bccec..e2fb6ee55d 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -16,7 +16,7 @@ interface.
 </P>
 <UL><LI>11.1 <A HREF = "#py_1">Setting necessary environment variables</A>
 <LI>11.2 <A HREF = "#py_2">Building LAMMPS as a shared library</A>
-<LI>11.3 <A HREF = "#py_3">Extending Python with MPI</A>
+<LI>11.3 <A HREF = "#py_3">Extending Python with MPI to run in parallel</A>
 <LI>11.4 <A HREF = "#py_4">Testing the Python-LAMMPS interface</A>
 <LI>11.5 <A HREF = "#py_5">Using LAMMPS from Python</A>
 <LI>11.6 <A HREF = "#py_6">Example Python scripts that use LAMMPS</A> 
@@ -34,12 +34,12 @@ read what you type.
 <P><A HREF = "http://www.python.org">Python</A> is a powerful scripting and programming
 language which can be used to wrap software like LAMMPS and other
 packages.  It can be used to glue multiple pieces of software
-together, e.g. to run a coupled or multiscale model.  See <A HREF = "Section_howto.html#howto_10">this
+together, e.g. to run a coupled or multiscale model.  See <A HREF = "Section_howto.html#howto_10">Section
 section</A> of the manual and the couple
 directory of the distribution for more ideas about coupling LAMMPS to
 other codes.  See <A HREF = "Section_start.html#start_5">Section_start 4</A> about
-how to build LAMMPS as a library, and <A HREF = "Section_howto.html#howto_19">this
-section</A> for a description of the library
+how to build LAMMPS as a library, and <A HREF = "Section_howto.html#howto_19">Section_howto
+19</A> for a description of the library
 interface provided in src/library.cpp and src/library.h and how to
 extend it for your needs.  As described below, that interface is what
 is exposed to Python.  It is designed to be easy to add functions to.
@@ -61,7 +61,9 @@ LAMMPS thru Python will be negligible.
 <P>Before using LAMMPS from a Python script, you have to do two things.
 You need to set two environment variables.  And you need to build
 LAMMPS as a dynamic shared library, so it can be loaded by Python.
-Both these steps are discussed below.
+Both these steps are discussed below.  If you wish to run LAMMPS in
+parallel from Python, you also need to extend your Python with MPI.
+This is also discussed below.
 </P>
 <P>The Python wrapper for LAMMPS uses the amazing and magical (to me)
 "ctypes" package in Python, which auto-generates the interface code
@@ -99,18 +101,11 @@ the following section.
 </P>
 <PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
 </PRE>
-<P>Note that a LAMMPS build may depend on several auxiliary libraries,
-which are specied in your low-level src/Makefile.foo file.  For
-example, an MPI library, the FFTW library, a JPEG library, etc.
-Depending on what LAMMPS packages you have installed, you may
-pre-build additional libraries in the lib directories, which are linked
-to in your LAMMPS build.
-</P>
-<P>As discussed below, in you are including those options in LAMMPS, all
-of the auxiliary libraries have to be available as shared libraries
-for Python to successfully load LAMMPS.  If they are not in default
-places where the operating system can find them, then you also have to
-add their paths to the LD_LIBRARY_PATH environment variable.
+<P>As discussed below, if your LAMMPS build includes auxiliary libraries,
+they must also be available as shared libraries for Python to
+successfully load LAMMPS.  If they are not in default places where the
+operating system can find them, then you also have to add their paths
+to the LD_LIBRARY_PATH environment variable.
 </P>
 <P>For example, if you are using the dummy MPI library provided in
 src/STUBS, you need to add something like this to your ~/.cshrc file:
@@ -126,12 +121,46 @@ something like this to your ~/.cshrc file:
 
 <A NAME = "py_2"></A><H4>11.2 Building LAMMPS as a shared library 
 </H4>
-<P>A shared library is one that is dynamically loadable, which is what
-Python requires.  On Linux this is a library file that ends in ".so",
-not ".a".  Such a shared library is normally not built if you
-installed MPI yourself, but it is easy to do.  Here is how to do it
-for <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH</A>, a popular open-source version of MPI, distributed
-by Argonne National Labs.  From within the mpich directory, type
+<P>Instructions on how to build LAMMPS as a shared library are given in
+<A HREF = "Section_start.html#start_5">Section_start 5</A>.  A shared library is one
+that is dynamically loadable, which is what Python requires.  On Linux
+this is a library file that ends in ".so", not ".a".
+</P>
+<P>>From the src directory, type
+</P>
+<P>make makeshlib
+make -f Makefile.shlib foo
+</P>
+<P>where foo is the machine target name, such as linux or g++ or serial.
+This should create the file liblmp_foo.so in the src directory, as
+well as a soft link liblmp.so which is what the Python wrapper will
+load by default.  If you are building multiple machine versions of the
+shared library, the soft link is always set to the most recently built
+version.
+</P>
+<P>Note that as discussed in below, a LAMMPS build may depend on several
+auxiliary libraries, which are specified in your low-level
+src/Makefile.foo file.  For example, an MPI library, the FFTW library,
+a JPEG library, etc.  Depending on what LAMMPS packages you have
+installed, the build may also require additional libraries from the
+lib directories, such as lib/atc/libatc.so or lib/reax/libreax.so.
+</P>
+<P>You must insure that each of these libraries exist in shared library
+form (*.so file for Linux systems), or either the LAMMPS shared
+library build or the Python load of the library will fail.  For the
+load to be successful all the shared libraries must also be in
+directories that the operating system checks.  See the discussion in
+the preceding section about the LD_LIBRARY_PATH environment variable
+for how to insure this.
+</P>
+<P>Note that some system libraries, such as MPI, if you installed it
+yourself, may not be built by default as shared libraries.  The build
+instructions for the library should tell you how to do this.
+</P>
+<P>For example, here is how to build and install the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH
+library</A>, a popular open-source version of MPI, distributed by
+Argonne National Labs, as a shared library in the default
+/usr/local/lib location:
 </P>
 
 
@@ -139,53 +168,23 @@ by Argonne National Labs.  From within the mpich directory, type
 make
 make install 
 </PRE>
-<P>You may need to use "sudo make install" in place of the last line.
-The end result should be the file libmpich.so in /usr/local/lib.
+<P>You may need to use "sudo make install" in place of the last line if
+you do not have write priveleges for /usr/local/lib.  The end result
+should be the file /usr/local/lib/libmpich.so.
 </P>
-<P>Before proceeding, there are 2 items to note.
+<P>Note that not all of the auxiliary libraries provided with LAMMPS have
+shared-library Makefiles in their lib directories.  Typically this
+simply requires a Makefile.foo that adds a -fPIC switch when files are
+compiled and a "-fPIC -shared" switches when the library is linked
+with a C++ (or Fortran) compiler, as well as an output target that
+ends in ".so", like libatc.o.  As we or others create and contribute
+these Makefiles, we will add them to the LAMMPS distribution.
 </P>
-<P>(2) Any library wrapped by Python, including LAMMPS, must be built as
-a shared library (e.g. a *.so file on Linux and not a *.a file).  The
-python/setup_serial.py and setup.py scripts do this build for LAMMPS
-itself (described below).  But if you have LAMMPS configured to use
-additional packages that have their own libraries, then those
-libraries must also be shared libraries.  E.g. MPI, FFTW, or any of
-the libraries in lammps/lib.  When you build LAMMPS as a stand-alone
-code, you are not building shared versions of these libraries.
-</P>
-<P>The discussion below describes how to create a shared MPI library.  I
-suggest you start by configuing LAMMPS without packages installed that
-require any libraries besides MPI.  See <A HREF = "Section_start.html#start_3">this
-section</A> of the manual for a discussion of
-LAMMPS packages.  E.g. do not use the KSPACE, GPU, MEAM, POEMS, or
-REAX packages.
-</P>
-<P>If you are successfully follow the steps belwo to build the Python
-wrappers and use this version of LAMMPS through Python, you can then
-take the next step of adding LAMMPS packages that use additional
-libraries.  This will require you to build a shared library for that
-package's library, similar to what is described below for MPI.  It
-will also require you to edit the python/setup_serial.py or setup.py
-scripts to enable Python to access those libraries when it builds the
-LAMMPS wrapper.
-</P>
-<P>IMPORTANT NOTE: If the file libmpich.a already exists in your
-installation directory (e.g. /usr/local/lib), you will now have both a
-static and shared MPI library.  This will be fine for running LAMMPS
-from Python since it only uses the shared library.  But if you now try
-to build LAMMPS by itself as a stand-alone program (cd lammps/src;
-make foo) or build other codes that expect to link against libmpich.a,
-then those builds may fail if the linker uses libmpich.so instead.  If
-this happens, it means you will need to remove the file
-/usr/local/lib/libmich.so before building LAMMPS again as a
-stand-alone code.
-</P>
-<A NAME = "py_3"></A><H4>11.3 Extending Python with MPI 
+<A NAME = "py_3"></A><H4>11.3 Extending Python with MPI to run in parallel 
 </H4>
-<P>If
-your Python script will run in parallel and you want to be able to
-invoke MPI calls directly from Python, you will also need to extend
-your Python with an interface to MPI.
+<P>If you wish to run LAMMPS in parallel from Python, you need to extend
+your Python with an interface to MPI.  This also allows you to
+make MPI calls directly from Python in your script, if you desire.
 </P>
 <P>There are several Python packages available that purport to wrap MPI
 as a library and allow MPI functions to be called from Python.
@@ -201,26 +200,26 @@ as a library and allow MPI functions to be called from Python.
 <P>All of these except pyMPI work by wrapping the MPI library (which must
 be available on your system as a shared library, as discussed above),
 and exposing (some portion of) its interface to your Python script.
-This means they cannot be used interactively in parallel, since they
+This means Python cannot be used interactively in parallel, since they
 do not address the issue of interactive input to multiple instances of
 Python running on different processors.  The one exception is pyMPI,
 which alters the Python interpreter to address this issue, and (I
-believe) creates a new alternate executable (in place of python
+believe) creates a new alternate executable (in place of "python"
 itself) as a result.
 </P>
 <P>In principle any of these Python/MPI packages should work to invoke
-both calls to LAMMPS and MPI itself from a Python script running in
-parallel.  However, when I downloaded and looked at a few of them,
-their docuemtation was incomplete and I had trouble with their
-installation.  It's not clear if some of the packages are still being
-actively developed and supported.
+LAMMPS in parallel and MPI calls themselves from a Python script which
+is itself running in parallel.  However, when I downloaded and looked
+at a few of them, their documentation was incomplete and I had trouble
+with their installation.  It's not clear if some of the packages are
+still being actively developed and supported.
 </P>
 <P>The one I recommend, since I have successfully used it with LAMMPS, is
 Pypar.  Pypar requires the ubiquitous <A HREF = "http://numpy.scipy.org">Numpy
 package</A> be installed in your Python.  After
 launching python, type
 </P>
-<PRE>>>> import numpy 
+<PRE>import numpy 
 </PRE>
 <P>to see if it is installed.  If not, here is how to install it (version
 1.3.0b1 as of April 2009).  Unpack the numpy tarball and from its
@@ -244,58 +243,108 @@ your Python distribution's site-packages directory.
 <P>If you have successully installed Pypar, you should be able to run
 python serially and type
 </P>
-<PRE>>>> import pypar 
+<PRE>import pypar 
 </PRE>
 <P>without error.  You should also be able to run python in parallel
 on a simple test script
 </P>
-<PRE>% mpirun -np 4 python test.script 
+<PRE>% mpirun -np 4 python test.py 
 </PRE>
-<P>where test.script contains the lines
+<P>where test.py contains the lines
 </P>
 <PRE>import pypar
 print "Proc %d out of %d procs" % (pypar.rank(),pypar.size()) 
 </PRE>
-<P>and see one line of output for each processor you ran on.
+<P>and see one line of output for each processor you run on.
 </P>
 <HR>
 
 <A NAME = "py_4"></A><H4>11.4 Testing the Python-LAMMPS interface 
 </H4>
-<P>To test if LAMMPS is now callable from Python, launch Python and type:
+<P>To test if LAMMPS is callable from Python, launch Python interactively
+and type:
 </P>
 <PRE>>>> from lammps import lammps
 >>> lmp = lammps() 
 </PRE>
 <P>If you get no errors, you're ready to use LAMMPS from Python.
+If the load fails, the most common error to see is
 </P>
-<PRE>% mpirun -np 4 python test.script 
+<P>"CDLL: asdfasdfasdf"
+</P>
+<P>which means Python was unable to load the LAMMPS shared library.  This
+can occur if it can't find the LAMMMPS library; see the environment
+variable discussion <A HREF = "#python_1">above</A>.  Or if it can't find one of the
+auxiliary libraries that was specified in the LAMMPS build, in a
+shared dynamic library format.  This includes all libraries needed by
+main LAMMPS (e.g. MPI or FFTW or JPEG), system libraries needed by
+main LAMMPS (e.g. extra libs needed by MPI), or packages you have
+installed that require libraries provided with LAMMPS (e.g. the
+USER-ATC package require lib/atc/libatc.so) or system libraries
+(e.g. BLAS or Fortran-to-C libraries) listed in the
+lib/package/Makefile.lammps file.  Again, all of these must be
+available as shared libraries, or the Python load will fail.
+</P>
+<P>Python (actually the operating system) isn't verbose about telling you
+why the load failed, so go through the steps above and in
+<A HREF = "Section_start.html#start_5">Section_start 5</A> carefully.
+</P>
+<H5><B>Test LAMMPS and Python in serial:</B> 
+</H5>
+<P>To run a LAMMPS test in serial, type these lines into Python
+interactively from the bench directory:
+</P>
+<PRE>>>> from lammps import lammps
+>>> lmp = lammps()
+>>> lmp.file("in.lj") 
 </PRE>
-<P>where test.script contains the lines
+<P>Or put the same lines in the file test.py and run it as
+</P>
+<PRE>% python test.py 
+</PRE>
+<P>Either way, you should see the results of running the in.lj benchmark
+on a single processor appear on the screen, the same as if you had
+typed something like:
+</P>
+<PRE>lmp_g++ < in.lj 
+</PRE>
+<H5><B>Test LAMMPS and Python in parallel:</B> 
+</H5>
+<P>To run LAMMPS in parallel, assuming you have installed the
+<A HREF = "http://datamining.anu.edu.au/~ole/pypar">Pypar</A> package as discussed
+above, create a test.py file containing these lines:
 </P>
 <PRE>import pypar
 from lammps import lammps
 lmp = lammps()
-print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()), lmp
+lmp.file("in.lj")
+print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()),lmp
 pypar.finalize() 
 </PRE>
-<P>Again, if you get no errors, you're good to go.
+<P>You can then run it in parallel as:
 </P>
-<P>Note that if you left out the "import pypar" line from this script,
-you would instantiate and run LAMMPS independently on each of the P
-processors specified in the mpirun command.  You can test if Pypar is
-enabling true parallel Python and LAMMPS by adding a line to the above
-sequence of commands like lmp.file("in.lj") to run an input script and
-see if the LAMMPS run says it ran on P processors or if you get output
-from P duplicated 1-processor runs written to the screen.  In the
-latter case, Pypar is not working correctly.
+<PRE>% mpirun -np 4 python test.py 
+</PRE>
+<P>and you should see the same output as if you had typed
 </P>
-<P>Note that if your Python script imports the Pypar package (as above),
-so that it can use MPI calls directly, then Pypar initializes MPI for
-you.  Thus the last line of your Python script should be
-pypar.finalize(), to insure MPI is shut down correctly.
+<PRE>% mpirun -np 4 lmp_g++ < in.lj 
+</PRE>
+<P>Note that if you leave out the 3 lines from test.py that specify Pypar
+commands you will instantiate and run LAMMPS independently on each of
+the P processors specified in the mpirun command.  In this case you
+should get 4 sets of output, each showing that a run was made on a
+single processor, instead of one set of output showing that it ran on
+4 processors.  If the 1-processor outputs occur, it means that Pypar
+is not working correctly.
 </P>
-<P>Also note that a Python script can be invoked in one of several ways:
+<P>Also note that once you import the PyPar module, Pypar initializes MPI
+for you, and you can use MPI calls directly in your Python script, as
+described in the Pypar documentation.  The last line of your Python
+script should be pypar.finalize(), to insure MPI is shut down
+correctly.
+</P>
+<P>Note that any Python script (not just for LAMMPS) can be invoked in
+one of several ways:
 </P>
 <P>% python foo.script
 % python -i foo.script
@@ -328,8 +377,9 @@ Python on a single processor, not in parallel.
 the source code for which is in python/lammps.py, which creates a
 "lammps" object, with a set of methods that can be invoked on that
 object.  The sample Python code below assumes you have first imported
-the "lammps" module in your Python script and its settings as
-follows:
+the "lammps" module in your Python script.  You can also include its
+settings as follows, which are useful in test return values from some
+of the methods described below:
 </P>
 <PRE>from lammps import lammps 
 from lammps import LMPINT as INT
@@ -343,8 +393,10 @@ at the file src/library.cpp you will see that they correspond
 one-to-one with calls you can make to the LAMMPS library from a C++ or
 C or Fortran program.
 </P>
-<PRE>lmp = lammps()           # create a LAMMPS object
-lmp = lammps(list)       # ditto, with command-line args, list = ["-echo","screen"] 
+<PRE>lmp = lammps()           # create a LAMMPS object using the default liblmp.so library
+lmp = lammps("g++")      # create a LAMMPS object using the liblmp_g++.so library
+lmp = lammps("",list)    # ditto, with command-line args, list = ["-echo","screen"]
+lmp = lammps("g++",list) 
 </PRE>
 <PRE>lmp.close()              # destroy a LAMMPS object 
 </PRE>
@@ -352,16 +404,16 @@ lmp = lammps(list)       # ditto, with command-line args, list = ["-echo","scree
 lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" 
 </PRE>
 <PRE>xlo = lmp.extract_global(name,type)  # extract a global quantity
-                                     # name = "boxxlo", "nlocal", etc
+                                    # name = "boxxlo", "nlocal", etc
 				     # type = INT or DOUBLE 
 </PRE>
 <PRE>coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
-                                          # name = "x", "type", etc
+                                         # name = "x", "type", etc
 				          # type = IPTR or DPTR or DPTRPTR 
 </PRE>
 <PRE>eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
 v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
-                                          # id = ID of compute or fix
+                                         # id = ID of compute or fix
 					  # style = 0 = global data
 					  #	    1 = per-atom data
 					  #         2 = local data
@@ -382,12 +434,23 @@ lmp.put_coords(x)                         # set all atom coords via x
 </PRE>
 <HR>
 
-<P>The creation of a LAMMPS object does not take an MPI communicator as
-an argument.  There should be a way to do this, so that the LAMMPS
-instance runs on a subset of processors, if desired, but I don't yet
-know how from Pypar.  So for now, it runs on MPI_COMM_WORLD, which is
-all the processors.
+<P>IMPORTANT NOTE: Currenlty, the creation of a LAMMPS object does not
+take an MPI communicator as an argument.  There should be a way to do
+this, so that the LAMMPS instance runs on a subset of processors if
+desired, but I don't know how to do it from Pypar.  So for now, it
+runs on MPI_COMM_WORLD, which is all the processors.  If someone
+figures out how to do this with one or more of the Python wrappers for
+MPI, like Pypar, please let us know and we will amend these doc pages.
 </P>
+<P>Note that you can create multiple LAMMPS objects in your Python
+script, and coordinate and run multiple simulations, e.g.
+</P>
+<PRE>from lammps import lammps
+lmp1 = lammps()
+lmp2 = lammps()
+lmp1.file("in.file1")
+lmp2.file("in.file2") 
+</PRE>
 <P>The file() and command() methods allow an input script or single
 commands to be invoked.
 </P>
@@ -497,15 +560,10 @@ following steps:
 <UL><LI>Add a new interface function to src/library.cpp and
 src/library.h. 
 
-<LI>Verify the new function is syntactically correct by building LAMMPS as
-a library - see <A HREF = "Section_start.html#start_5">Section_start 4</A> of the
-manual. 
+<LI>Rebuild LAMMPS as a shared library. 
 
-<LI>Add a wrapper method in the Python LAMMPS module to python/lammps.py
-for this interface function. 
-
-<LI>Rebuild the Python wrapper via python/setup_serial.py or
-python/setup.py. 
+<LI>Add a wrapper method to python/lammps.py for this interface
+function. 
 
 <LI>You should now be able to invoke the new interface function from a
 Python script.  Isn't ctypes amazing? 
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index 6fc26a8d89..9d9ec04b1c 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -13,7 +13,7 @@ interface.
 
 11.1 "Setting necessary environment variables"_#py_1
 11.2 "Building LAMMPS as a shared library"_#py_2
-11.3 "Extending Python with MPI"_#py_3
+11.3 "Extending Python with MPI to run in parallel"_#py_3
 11.4 "Testing the Python-LAMMPS interface"_#py_4
 11.5 "Using LAMMPS from Python"_#py_5
 11.6 "Example Python scripts that use LAMMPS"_#py_6 :ul
@@ -31,12 +31,12 @@ read what you type.
 "Python"_http://www.python.org is a powerful scripting and programming
 language which can be used to wrap software like LAMMPS and other
 packages.  It can be used to glue multiple pieces of software
-together, e.g. to run a coupled or multiscale model.  See "this
+together, e.g. to run a coupled or multiscale model.  See "Section
 section"_Section_howto.html#howto_10 of the manual and the couple
 directory of the distribution for more ideas about coupling LAMMPS to
 other codes.  See "Section_start 4"_Section_start.html#start_5 about
-how to build LAMMPS as a library, and "this
-section"_Section_howto.html#howto_19 for a description of the library
+how to build LAMMPS as a library, and "Section_howto
+19"_Section_howto.html#howto_19 for a description of the library
 interface provided in src/library.cpp and src/library.h and how to
 extend it for your needs.  As described below, that interface is what
 is exposed to Python.  It is designed to be easy to add functions to.
@@ -58,7 +58,9 @@ LAMMPS thru Python will be negligible.
 Before using LAMMPS from a Python script, you have to do two things.
 You need to set two environment variables.  And you need to build
 LAMMPS as a dynamic shared library, so it can be loaded by Python.
-Both these steps are discussed below.
+Both these steps are discussed below.  If you wish to run LAMMPS in
+parallel from Python, you also need to extend your Python with MPI.
+This is also discussed below.
 
 The Python wrapper for LAMMPS uses the amazing and magical (to me)
 "ctypes" package in Python, which auto-generates the interface code
@@ -95,18 +97,11 @@ For the csh or tcsh shells, you could add something like this to your
 
 setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src :pre
 
-Note that a LAMMPS build may depend on several auxiliary libraries,
-which are specied in your low-level src/Makefile.foo file.  For
-example, an MPI library, the FFTW library, a JPEG library, etc.
-Depending on what LAMMPS packages you have installed, you may
-pre-build additional libraries in the lib directories, which are linked
-to in your LAMMPS build.
-
-As discussed below, in you are including those options in LAMMPS, all
-of the auxiliary libraries have to be available as shared libraries
-for Python to successfully load LAMMPS.  If they are not in default
-places where the operating system can find them, then you also have to
-add their paths to the LD_LIBRARY_PATH environment variable.
+As discussed below, if your LAMMPS build includes auxiliary libraries,
+they must also be available as shared libraries for Python to
+successfully load LAMMPS.  If they are not in default places where the
+operating system can find them, then you also have to add their paths
+to the LD_LIBRARY_PATH environment variable.
 
 For example, if you are using the dummy MPI library provided in
 src/STUBS, you need to add something like this to your ~/.cshrc file:
@@ -122,18 +117,46 @@ setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/lib/atc :pre
 
 11.2 Building LAMMPS as a shared library :link(py_2),h4
 
+Instructions on how to build LAMMPS as a shared library are given in
+"Section_start 5"_Section_start.html#start_5.  A shared library is one
+that is dynamically loadable, which is what Python requires.  On Linux
+this is a library file that ends in ".so", not ".a".
 
+>From the src directory, type
 
+make makeshlib
+make -f Makefile.shlib foo
 
+where foo is the machine target name, such as linux or g++ or serial.
+This should create the file liblmp_foo.so in the src directory, as
+well as a soft link liblmp.so which is what the Python wrapper will
+load by default.  If you are building multiple machine versions of the
+shared library, the soft link is always set to the most recently built
+version.
 
+Note that as discussed in below, a LAMMPS build may depend on several
+auxiliary libraries, which are specified in your low-level
+src/Makefile.foo file.  For example, an MPI library, the FFTW library,
+a JPEG library, etc.  Depending on what LAMMPS packages you have
+installed, the build may also require additional libraries from the
+lib directories, such as lib/atc/libatc.so or lib/reax/libreax.so.
 
+You must insure that each of these libraries exist in shared library
+form (*.so file for Linux systems), or either the LAMMPS shared
+library build or the Python load of the library will fail.  For the
+load to be successful all the shared libraries must also be in
+directories that the operating system checks.  See the discussion in
+the preceding section about the LD_LIBRARY_PATH environment variable
+for how to insure this.
 
-A shared library is one that is dynamically loadable, which is what
-Python requires.  On Linux this is a library file that ends in ".so",
-not ".a".  Such a shared library is normally not built if you
-installed MPI yourself, but it is easy to do.  Here is how to do it
-for "MPICH"_mpich, a popular open-source version of MPI, distributed
-by Argonne National Labs.  From within the mpich directory, type
+Note that some system libraries, such as MPI, if you installed it
+yourself, may not be built by default as shared libraries.  The build
+instructions for the library should tell you how to do this.
+
+For example, here is how to build and install the "MPICH
+library"_mpich, a popular open-source version of MPI, distributed by
+Argonne National Labs, as a shared library in the default
+/usr/local/lib location:
 
 :link(mpich,http://www-unix.mcs.anl.gov/mpi)
 
@@ -141,62 +164,23 @@ by Argonne National Labs.  From within the mpich directory, type
 make
 make install :pre
 
-You may need to use "sudo make install" in place of the last line.
-The end result should be the file libmpich.so in /usr/local/lib.
+You may need to use "sudo make install" in place of the last line if
+you do not have write priveleges for /usr/local/lib.  The end result
+should be the file /usr/local/lib/libmpich.so.
 
+Note that not all of the auxiliary libraries provided with LAMMPS have
+shared-library Makefiles in their lib directories.  Typically this
+simply requires a Makefile.foo that adds a -fPIC switch when files are
+compiled and a "-fPIC -shared" switches when the library is linked
+with a C++ (or Fortran) compiler, as well as an output target that
+ends in ".so", like libatc.o.  As we or others create and contribute
+these Makefiles, we will add them to the LAMMPS distribution.
 
+11.3 Extending Python with MPI to run in parallel :link(py_3),h4
 
-
-
-Before proceeding, there are 2 items to note.
-
-(2) Any library wrapped by Python, including LAMMPS, must be built as
-a shared library (e.g. a *.so file on Linux and not a *.a file).  The
-python/setup_serial.py and setup.py scripts do this build for LAMMPS
-itself (described below).  But if you have LAMMPS configured to use
-additional packages that have their own libraries, then those
-libraries must also be shared libraries.  E.g. MPI, FFTW, or any of
-the libraries in lammps/lib.  When you build LAMMPS as a stand-alone
-code, you are not building shared versions of these libraries.
-
-The discussion below describes how to create a shared MPI library.  I
-suggest you start by configuing LAMMPS without packages installed that
-require any libraries besides MPI.  See "this
-section"_Section_start.html#start_3 of the manual for a discussion of
-LAMMPS packages.  E.g. do not use the KSPACE, GPU, MEAM, POEMS, or
-REAX packages.
-
-If you are successfully follow the steps belwo to build the Python
-wrappers and use this version of LAMMPS through Python, you can then
-take the next step of adding LAMMPS packages that use additional
-libraries.  This will require you to build a shared library for that
-package's library, similar to what is described below for MPI.  It
-will also require you to edit the python/setup_serial.py or setup.py
-scripts to enable Python to access those libraries when it builds the
-LAMMPS wrapper.
-
-
-IMPORTANT NOTE: If the file libmpich.a already exists in your
-installation directory (e.g. /usr/local/lib), you will now have both a
-static and shared MPI library.  This will be fine for running LAMMPS
-from Python since it only uses the shared library.  But if you now try
-to build LAMMPS by itself as a stand-alone program (cd lammps/src;
-make foo) or build other codes that expect to link against libmpich.a,
-then those builds may fail if the linker uses libmpich.so instead.  If
-this happens, it means you will need to remove the file
-/usr/local/lib/libmich.so before building LAMMPS again as a
-stand-alone code.
-
-11.3 Extending Python with MPI :link(py_3),h4
-
-
-
-If
-your Python script will run in parallel and you want to be able to
-invoke MPI calls directly from Python, you will also need to extend
-your Python with an interface to MPI.
-
-
+If you wish to run LAMMPS in parallel from Python, you need to extend
+your Python with an interface to MPI.  This also allows you to
+make MPI calls directly from Python in your script, if you desire.
 
 There are several Python packages available that purport to wrap MPI
 as a library and allow MPI functions to be called from Python.
@@ -212,26 +196,26 @@ These include
 All of these except pyMPI work by wrapping the MPI library (which must
 be available on your system as a shared library, as discussed above),
 and exposing (some portion of) its interface to your Python script.
-This means they cannot be used interactively in parallel, since they
+This means Python cannot be used interactively in parallel, since they
 do not address the issue of interactive input to multiple instances of
 Python running on different processors.  The one exception is pyMPI,
 which alters the Python interpreter to address this issue, and (I
-believe) creates a new alternate executable (in place of python
+believe) creates a new alternate executable (in place of "python"
 itself) as a result.
 
 In principle any of these Python/MPI packages should work to invoke
-both calls to LAMMPS and MPI itself from a Python script running in
-parallel.  However, when I downloaded and looked at a few of them,
-their docuemtation was incomplete and I had trouble with their
-installation.  It's not clear if some of the packages are still being
-actively developed and supported.
+LAMMPS in parallel and MPI calls themselves from a Python script which
+is itself running in parallel.  However, when I downloaded and looked
+at a few of them, their documentation was incomplete and I had trouble
+with their installation.  It's not clear if some of the packages are
+still being actively developed and supported.
 
 The one I recommend, since I have successfully used it with LAMMPS, is
 Pypar.  Pypar requires the ubiquitous "Numpy
 package"_http://numpy.scipy.org be installed in your Python.  After
 launching python, type
 
->>> import numpy :pre
+import numpy :pre
 
 to see if it is installed.  If not, here is how to install it (version
 1.3.0b1 as of April 2009).  Unpack the numpy tarball and from its
@@ -255,60 +239,108 @@ your Python distribution's site-packages directory.
 If you have successully installed Pypar, you should be able to run
 python serially and type
 
->>> import pypar :pre
+import pypar :pre
 
 without error.  You should also be able to run python in parallel
 on a simple test script
 
-% mpirun -np 4 python test.script :pre
+% mpirun -np 4 python test.py :pre
 
-where test.script contains the lines
+where test.py contains the lines
 
 import pypar
 print "Proc %d out of %d procs" % (pypar.rank(),pypar.size()) :pre
 
-and see one line of output for each processor you ran on.
+and see one line of output for each processor you run on.
 
 :line
 
 11.4 Testing the Python-LAMMPS interface :link(py_4),h4
 
-To test if LAMMPS is now callable from Python, launch Python and type:
+To test if LAMMPS is callable from Python, launch Python interactively
+and type:
 
 >>> from lammps import lammps
 >>> lmp = lammps() :pre
 
 If you get no errors, you're ready to use LAMMPS from Python.
+If the load fails, the most common error to see is
 
+"CDLL: asdfasdfasdf"
 
+which means Python was unable to load the LAMMPS shared library.  This
+can occur if it can't find the LAMMMPS library; see the environment
+variable discussion "above"_#python_1.  Or if it can't find one of the
+auxiliary libraries that was specified in the LAMMPS build, in a
+shared dynamic library format.  This includes all libraries needed by
+main LAMMPS (e.g. MPI or FFTW or JPEG), system libraries needed by
+main LAMMPS (e.g. extra libs needed by MPI), or packages you have
+installed that require libraries provided with LAMMPS (e.g. the
+USER-ATC package require lib/atc/libatc.so) or system libraries
+(e.g. BLAS or Fortran-to-C libraries) listed in the
+lib/package/Makefile.lammps file.  Again, all of these must be
+available as shared libraries, or the Python load will fail.
 
-% mpirun -np 4 python test.script :pre
+Python (actually the operating system) isn't verbose about telling you
+why the load failed, so go through the steps above and in
+"Section_start 5"_Section_start.html#start_5 carefully.
 
-where test.script contains the lines
+[Test LAMMPS and Python in serial:] :h5
+
+To run a LAMMPS test in serial, type these lines into Python
+interactively from the bench directory:
+
+>>> from lammps import lammps
+>>> lmp = lammps()
+>>> lmp.file("in.lj") :pre
+
+Or put the same lines in the file test.py and run it as
+
+% python test.py :pre
+
+Either way, you should see the results of running the in.lj benchmark
+on a single processor appear on the screen, the same as if you had
+typed something like:
+
+lmp_g++ < in.lj :pre
+
+[Test LAMMPS and Python in parallel:] :h5
+
+To run LAMMPS in parallel, assuming you have installed the
+"Pypar"_http://datamining.anu.edu.au/~ole/pypar package as discussed
+above, create a test.py file containing these lines:
 
 import pypar
 from lammps import lammps
 lmp = lammps()
-print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()), lmp
+lmp.file("in.lj")
+print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()),lmp
 pypar.finalize() :pre
 
-Again, if you get no errors, you're good to go.
+You can then run it in parallel as:
 
-Note that if you left out the "import pypar" line from this script,
-you would instantiate and run LAMMPS independently on each of the P
-processors specified in the mpirun command.  You can test if Pypar is
-enabling true parallel Python and LAMMPS by adding a line to the above
-sequence of commands like lmp.file("in.lj") to run an input script and
-see if the LAMMPS run says it ran on P processors or if you get output
-from P duplicated 1-processor runs written to the screen.  In the
-latter case, Pypar is not working correctly.
+% mpirun -np 4 python test.py :pre
 
-Note that if your Python script imports the Pypar package (as above),
-so that it can use MPI calls directly, then Pypar initializes MPI for
-you.  Thus the last line of your Python script should be
-pypar.finalize(), to insure MPI is shut down correctly.
+and you should see the same output as if you had typed
 
-Also note that a Python script can be invoked in one of several ways:
+% mpirun -np 4 lmp_g++ < in.lj :pre
+
+Note that if you leave out the 3 lines from test.py that specify Pypar
+commands you will instantiate and run LAMMPS independently on each of
+the P processors specified in the mpirun command.  In this case you
+should get 4 sets of output, each showing that a run was made on a
+single processor, instead of one set of output showing that it ran on
+4 processors.  If the 1-processor outputs occur, it means that Pypar
+is not working correctly.
+
+Also note that once you import the PyPar module, Pypar initializes MPI
+for you, and you can use MPI calls directly in your Python script, as
+described in the Pypar documentation.  The last line of your Python
+script should be pypar.finalize(), to insure MPI is shut down
+correctly.
+
+Note that any Python script (not just for LAMMPS) can be invoked in
+one of several ways:
 
 % python foo.script
 % python -i foo.script
@@ -340,8 +372,9 @@ The Python interface to LAMMPS consists of a Python "lammps" module,
 the source code for which is in python/lammps.py, which creates a
 "lammps" object, with a set of methods that can be invoked on that
 object.  The sample Python code below assumes you have first imported
-the "lammps" module in your Python script and its settings as
-follows:
+the "lammps" module in your Python script.  You can also include its
+settings as follows, which are useful in test return values from some
+of the methods described below:
 
 from lammps import lammps 
 from lammps import LMPINT as INT
@@ -355,8 +388,10 @@ at the file src/library.cpp you will see that they correspond
 one-to-one with calls you can make to the LAMMPS library from a C++ or
 C or Fortran program.
 
-lmp = lammps()           # create a LAMMPS object
-lmp = lammps(list)       # ditto, with command-line args, list = \["-echo","screen"\] :pre
+lmp = lammps()           # create a LAMMPS object using the default liblmp.so library
+lmp = lammps("g++")      # create a LAMMPS object using the liblmp_g++.so library
+lmp = lammps("",list)    # ditto, with command-line args, list = \["-echo","screen"\]
+lmp = lammps("g++",list) :pre
 
 lmp.close()              # destroy a LAMMPS object :pre
 
@@ -364,16 +399,16 @@ lmp.file(file)           # run an entire input script, file = "in.lj"
 lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" :pre
 
 xlo = lmp.extract_global(name,type)  # extract a global quantity
-                                     # name = "boxxlo", "nlocal", etc
+                                    # name = "boxxlo", "nlocal", etc
 				     # type = INT or DOUBLE :pre
 
 coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
-                                          # name = "x", "type", etc
+                                         # name = "x", "type", etc
 				          # type = IPTR or DPTR or DPTRPTR :pre
 
 eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
 v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
-                                          # id = ID of compute or fix
+                                         # id = ID of compute or fix
 					  # style = 0 = global data
 					  #	    1 = per-atom data
 					  #         2 = local data
@@ -394,11 +429,22 @@ lmp.put_coords(x)                         # set all atom coords via x :pre
 
 :line
 
-The creation of a LAMMPS object does not take an MPI communicator as
-an argument.  There should be a way to do this, so that the LAMMPS
-instance runs on a subset of processors, if desired, but I don't yet
-know how from Pypar.  So for now, it runs on MPI_COMM_WORLD, which is
-all the processors.
+IMPORTANT NOTE: Currenlty, the creation of a LAMMPS object does not
+take an MPI communicator as an argument.  There should be a way to do
+this, so that the LAMMPS instance runs on a subset of processors if
+desired, but I don't know how to do it from Pypar.  So for now, it
+runs on MPI_COMM_WORLD, which is all the processors.  If someone
+figures out how to do this with one or more of the Python wrappers for
+MPI, like Pypar, please let us know and we will amend these doc pages.
+
+Note that you can create multiple LAMMPS objects in your Python
+script, and coordinate and run multiple simulations, e.g.
+
+from lammps import lammps
+lmp1 = lammps()
+lmp2 = lammps()
+lmp1.file("in.file1")
+lmp2.file("in.file2") :pre
 
 The file() and command() methods allow an input script or single
 commands to be invoked.
@@ -509,15 +555,10 @@ following steps:
 Add a new interface function to src/library.cpp and
 src/library.h. :ulb,l
 
-Verify the new function is syntactically correct by building LAMMPS as
-a library - see "Section_start 4"_Section_start.html#start_5 of the
-manual. :l
+Rebuild LAMMPS as a shared library. :l
 
-Add a wrapper method in the Python LAMMPS module to python/lammps.py
-for this interface function. :l
-
-Rebuild the Python wrapper via python/setup_serial.py or
-python/setup.py. :l
+Add a wrapper method to python/lammps.py for this interface
+function. :l
 
 You should now be able to invoke the new interface function from a
 Python script.  Isn't ctypes amazing? :l,ule
diff --git a/doc/Section_start.html b/doc/Section_start.html
index 93c3d6aabd..f16a963e6b 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -773,37 +773,77 @@ input scripts.
 
 <H4><A NAME = "start_5"></A>2.5 Building LAMMPS as a library 
 </H4>
-<P>LAMMPS itself can be built as a library, which can then be called from
-another application or a scripting language.  See <A HREF = "Section_howto.html#howto_10">this
-section</A> for more info on coupling LAMMPS
-to other codes.  Building LAMMPS as a library is done by typing
+<P>LAMMPS can be built as either a static or shared library, which can
+then be called from another application or a scripting language.  See
+<A HREF = "Section_howto.html#howto_10">this section</A> for more info on coupling
+LAMMPS to other codes.  See <A HREF = "Section_python.html">this section</A> for
+more info on wrapping and running LAMMPS from Python.
+</P>
+<P>To build LAMMPS as a static library (*.a file on Linux), type
 </P>
 <PRE>make makelib
 make -f Makefile.lib foo 
 </PRE>
-<P>where foo is the machine name.  Note that inclusion or exclusion of
-any desired optional packages should be done before typing "make
-makelib".  The first "make" command will create a current Makefile.lib
-with all the file names in your src dir.  The 2nd "make" command will
-use it to build LAMMPS as a library.  This requires that Makefile.foo
-have a library target (lib) and system-specific settings for ARCHIVE
-and ARFLAGS.  See Makefile.linux for an example.  The build will
-create the file liblmp_foo.a which another application can link to.
+<P>where foo is the machine name.  This kind of library is typically used
+to statically link a driver application to all of LAMMPS, so that you
+can insure all dependencies are satisfied at compile time.  Note that
+inclusion or exclusion of any desired optional packages should be done
+before typing "make makelib".  The first "make" command will create a
+current Makefile.lib with all the file names in your src dir.  The 2nd
+"make" command will use it to build LAMMPS as a static library, using
+the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
+will create the file liblmp_foo.a which another application can link
+to.
 </P>
-<P>When used from a C++ program, the library allows one or more LAMMPS
-objects to be instantiated.  All of LAMMPS is wrapped in a LAMMPS_NS
+<P>To build LAMMPS as a shared library (*.so file on Linux), which can be
+dynamically loaded, type
+</P>
+<PRE>make makeshlib
+make -f Makefile.shlib foo 
+</PRE>
+<P>where foo is the machine name.  This kind of library is required when
+wrapping LAMMPS with Python; see <A HREF = "Section_python.html">Section_python</A>
+for details.  Again, note that inclusion or exclusion of any desired
+optional packages should be done before typing "make makelib".  The
+first "make" command will create a current Makefile.shlib with all the
+file names in your src dir.  The 2nd "make" command will use it to
+build LAMMPS as a shared library, using the SHFLAGS and SHLIBFLAGS
+settings in src/MAKE/Makefile.foo.  The build will create the file
+liblmp_foo.so which another application can link to dyamically, as
+well as a soft link liblmp.so, which the Python wrapper uses by
+default.
+</P>
+<P>Note that for a shared library to be usable by a calling program, all
+the auxiliary libraries it depends on must also exist as shared
+libraries, and be find-able by the operating system.  Else you will
+get a run-time error when the shared library is loaded.  For LAMMPS,
+this includes all libraries needed by main LAMMPS (e.g. MPI or FFTW or
+JPEG), system libraries needed by main LAMMPS (e.g. extra libs needed
+by MPI), or packages you have installed that require libraries
+provided with LAMMPS (e.g. the USER-ATC package require
+lib/atc/libatc.so) or system libraries (e.g. BLAS or Fortran-to-C
+libraries) listed in the lib/package/Makefile.lammps file.  See the
+discussion about the LAMMPS shared library in
+<A HREF = "Section_python.html">Section_python</A> for details about how to build
+shared versions of these libraries, and how to insure the operating
+system can find them, by setting the LD_LIBRARY_PATH environment
+variable correctly.
+</P>
+<P>Either flavor of library allows one or more LAMMPS objects to be
+instantiated from the calling program.
+</P>
+<P>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
 namespace; you can safely use any of its classes and methods from
-within your application code, as needed. 
+within the calling code, as needed.
 </P>
-<P>When used from a C or Fortran program or a scripting language, the
-library has a simple function-style interface, provided in
+<P>When used from a C or Fortran program or a scripting language like
+Python, the library has a simple function-style interface, provided in
 src/library.cpp and src/library.h.
 </P>
-<P>See the sample codes in the examples/COUPLE/simple directory as
-examples of C++ and C codes that invoke LAMMPS thru its library
-interface.  There are other examples as well in the examples/COUPLE
-directory which are discussed in <A HREF = "Section_howto.html#howto_10">Section_howto
-10</A> of the manual.  See
+<P>See the sample codes in examples/COUPLE/simple for examples of C++ and
+C codes that invoke LAMMPS thru its library interface.  There are
+other examples as well in the COUPLE directory which are discussed in
+<A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the manual.  See
 <A HREF = "Section_python.html">Section_python</A> of the manual for a description
 of the Python wrapper provided with LAMMPS that operates through the
 LAMMPS library interface.
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index ff28bf4285..4688b8d437 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -767,37 +767,77 @@ input scripts.
 
 2.5 Building LAMMPS as a library :h4,link(start_5)
 
-LAMMPS itself can be built as a library, which can then be called from
-another application or a scripting language.  See "this
-section"_Section_howto.html#howto_10 for more info on coupling LAMMPS
-to other codes.  Building LAMMPS as a library is done by typing
+LAMMPS can be built as either a static or shared library, which can
+then be called from another application or a scripting language.  See
+"this section"_Section_howto.html#howto_10 for more info on coupling
+LAMMPS to other codes.  See "this section"_Section_python.html for
+more info on wrapping and running LAMMPS from Python.
+
+To build LAMMPS as a static library (*.a file on Linux), type
 
 make makelib
 make -f Makefile.lib foo :pre
 
-where foo is the machine name.  Note that inclusion or exclusion of
-any desired optional packages should be done before typing "make
-makelib".  The first "make" command will create a current Makefile.lib
-with all the file names in your src dir.  The 2nd "make" command will
-use it to build LAMMPS as a library.  This requires that Makefile.foo
-have a library target (lib) and system-specific settings for ARCHIVE
-and ARFLAGS.  See Makefile.linux for an example.  The build will
-create the file liblmp_foo.a which another application can link to.
+where foo is the machine name.  This kind of library is typically used
+to statically link a driver application to all of LAMMPS, so that you
+can insure all dependencies are satisfied at compile time.  Note that
+inclusion or exclusion of any desired optional packages should be done
+before typing "make makelib".  The first "make" command will create a
+current Makefile.lib with all the file names in your src dir.  The 2nd
+"make" command will use it to build LAMMPS as a static library, using
+the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
+will create the file liblmp_foo.a which another application can link
+to.
 
-When used from a C++ program, the library allows one or more LAMMPS
-objects to be instantiated.  All of LAMMPS is wrapped in a LAMMPS_NS
+To build LAMMPS as a shared library (*.so file on Linux), which can be
+dynamically loaded, type
+
+make makeshlib
+make -f Makefile.shlib foo :pre
+
+where foo is the machine name.  This kind of library is required when
+wrapping LAMMPS with Python; see "Section_python"_Section_python.html
+for details.  Again, note that inclusion or exclusion of any desired
+optional packages should be done before typing "make makelib".  The
+first "make" command will create a current Makefile.shlib with all the
+file names in your src dir.  The 2nd "make" command will use it to
+build LAMMPS as a shared library, using the SHFLAGS and SHLIBFLAGS
+settings in src/MAKE/Makefile.foo.  The build will create the file
+liblmp_foo.so which another application can link to dyamically, as
+well as a soft link liblmp.so, which the Python wrapper uses by
+default.
+
+Note that for a shared library to be usable by a calling program, all
+the auxiliary libraries it depends on must also exist as shared
+libraries, and be find-able by the operating system.  Else you will
+get a run-time error when the shared library is loaded.  For LAMMPS,
+this includes all libraries needed by main LAMMPS (e.g. MPI or FFTW or
+JPEG), system libraries needed by main LAMMPS (e.g. extra libs needed
+by MPI), or packages you have installed that require libraries
+provided with LAMMPS (e.g. the USER-ATC package require
+lib/atc/libatc.so) or system libraries (e.g. BLAS or Fortran-to-C
+libraries) listed in the lib/package/Makefile.lammps file.  See the
+discussion about the LAMMPS shared library in
+"Section_python"_Section_python.html for details about how to build
+shared versions of these libraries, and how to insure the operating
+system can find them, by setting the LD_LIBRARY_PATH environment
+variable correctly.
+
+Either flavor of library allows one or more LAMMPS objects to be
+instantiated from the calling program.
+
+When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
 namespace; you can safely use any of its classes and methods from
-within your application code, as needed. 
+within the calling code, as needed.
 
-When used from a C or Fortran program or a scripting language, the
-library has a simple function-style interface, provided in
+When used from a C or Fortran program or a scripting language like
+Python, the library has a simple function-style interface, provided in
 src/library.cpp and src/library.h.
 
-See the sample codes in the examples/COUPLE/simple directory as
-examples of C++ and C codes that invoke LAMMPS thru its library
-interface.  There are other examples as well in the examples/COUPLE
-directory which are discussed in "Section_howto
-10"_Section_howto.html#howto_10 of the manual.  See
+See the sample codes in examples/COUPLE/simple for examples of C++ and
+C codes that invoke LAMMPS thru its library interface.  There are
+other examples as well in the COUPLE directory which are discussed in
+"Section_howto 10"_Section_howto.html#howto_10 of the manual.  See
 "Section_python"_Section_python.html of the manual for a description
 of the Python wrapper provided with LAMMPS that operates through the
 LAMMPS library interface.

From 3fea520ef9802f55bd52cbb8c12f41312edf6c19 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 11 Aug 2012 19:30:13 +0000
Subject: [PATCH 24/24] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@8614
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_python.html | 20 +++++++++++---------
 doc/Section_python.txt  | 10 ++++++----
 2 files changed, 17 insertions(+), 13 deletions(-)

diff --git a/doc/Section_python.html b/doc/Section_python.html
index e2fb6ee55d..b761ee73c3 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -180,6 +180,8 @@ with a C++ (or Fortran) compiler, as well as an output target that
 ends in ".so", like libatc.o.  As we or others create and contribute
 these Makefiles, we will add them to the LAMMPS distribution.
 </P>
+<HR>
+
 <A NAME = "py_3"></A><H4>11.3 Extending Python with MPI to run in parallel 
 </H4>
 <P>If you wish to run LAMMPS in parallel from Python, you need to extend
@@ -346,21 +348,21 @@ correctly.
 <P>Note that any Python script (not just for LAMMPS) can be invoked in
 one of several ways:
 </P>
-<P>% python foo.script
+<PRE>% python foo.script
 % python -i foo.script
-% foo.script
-</P>
+% foo.script 
+</PRE>
 <P>The last command requires that the first line of the script be
 something like this:
 </P>
-<P>#!/usr/local/bin/python 
-#!/usr/local/bin/python -i
-</P>
+<PRE>#!/usr/local/bin/python 
+#!/usr/local/bin/python -i 
+</PRE>
 <P>where the path points to where you have Python installed, and that you
 have made the script file executable:
 </P>
-<P>% chmod +x foo.script
-</P>
+<PRE>% chmod +x foo.script 
+</PRE>
 <P>Without the "-i" flag, Python will exit when the script finishes.
 With the "-i" flag, you will be left in the Python interpreter when
 the script finishes, so you can type subsequent commands.  As
@@ -434,7 +436,7 @@ lmp.put_coords(x)                         # set all atom coords via x
 </PRE>
 <HR>
 
-<P>IMPORTANT NOTE: Currenlty, the creation of a LAMMPS object does not
+<P>IMPORTANT NOTE: Currently, the creation of a LAMMPS object does not
 take an MPI communicator as an argument.  There should be a way to do
 this, so that the LAMMPS instance runs on a subset of processors if
 desired, but I don't know how to do it from Pypar.  So for now, it
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index 9d9ec04b1c..7386e8b53e 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -176,6 +176,8 @@ with a C++ (or Fortran) compiler, as well as an output target that
 ends in ".so", like libatc.o.  As we or others create and contribute
 these Makefiles, we will add them to the LAMMPS distribution.
 
+:line
+
 11.3 Extending Python with MPI to run in parallel :link(py_3),h4
 
 If you wish to run LAMMPS in parallel from Python, you need to extend
@@ -344,18 +346,18 @@ one of several ways:
 
 % python foo.script
 % python -i foo.script
-% foo.script
+% foo.script :pre
 
 The last command requires that the first line of the script be
 something like this:
 
 #!/usr/local/bin/python 
-#!/usr/local/bin/python -i
+#!/usr/local/bin/python -i :pre
 
 where the path points to where you have Python installed, and that you
 have made the script file executable:
 
-% chmod +x foo.script
+% chmod +x foo.script :pre
 
 Without the "-i" flag, Python will exit when the script finishes.
 With the "-i" flag, you will be left in the Python interpreter when
@@ -429,7 +431,7 @@ lmp.put_coords(x)                         # set all atom coords via x :pre
 
 :line
 
-IMPORTANT NOTE: Currenlty, the creation of a LAMMPS object does not
+IMPORTANT NOTE: Currently, the creation of a LAMMPS object does not
 take an MPI communicator as an argument.  There should be a way to do
 this, so that the LAMMPS instance runs on a subset of processors if
 desired, but I don't know how to do it from Pypar.  So for now, it