starting to work on includes in USER-OMP

src/USER-OMP/angle_charmm_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_charmm_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_class2_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_class2_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_cosine_delta_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_delta_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_cosine_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_cosine_periodic_omp.cpp

@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_periodic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
+#include "timer.h"
 #include "math_special.h"
 
-#include <cmath>
-
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathSpecial;
 
 #define SMALL 0.001

src/USER-OMP/angle_cosine_shift_exp_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_shift_exp_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_cosine_shift_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_shift_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_cosine_squared_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_squared_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_dipole_omp.cpp

@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_dipole_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_fourier_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_fourier_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_fourier_simple_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_fourier_simple_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_harmonic_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_harmonic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_quartic_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_quartic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/angle_sdk_omp.cpp

@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_sdk_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "comm.h"
 #include "force.h"
-#include "math_const.h"
-
-#include <cmath>
-
 #include "lj_sdk_common.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 #define SMALL 0.001

src/USER-OMP/angle_table_omp.cpp

@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_table_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 

src/USER-OMP/bond_class2_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/bond_fene_expand_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "error.h"
 #include "update.h"
 

src/USER-OMP/bond_fene_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "error.h"
 #include "update.h"
 

src/USER-OMP/bond_gromos_omp.cpp

@@ -20,9 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

src/USER-OMP/bond_harmonic_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/bond_harmonic_shift_cut_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/bond_harmonic_shift_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/bond_morse_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/bond_nonlinear_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/bond_quartic_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "pair.h"
 
 #include <cmath>

src/USER-OMP/bond_table_omp.cpp

@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 

src/USER-OMP/dihedral_charmm_omp.cpp

@@ -15,13 +15,12 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cmath>
 #include "dihedral_charmm_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "pair.h"
 #include "update.h"

src/USER-OMP/dihedral_class2_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/dihedral_fourier_omp.cpp

@@ -15,20 +15,18 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "dihedral_fourier_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
 
-#include "math_const.h"
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define TOLERANCE 0.05
 

src/USER-OMP/dihedral_harmonic_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/dihedral_helix_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "math_const.h"

src/USER-OMP/dihedral_multi_harmonic_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/dihedral_nharmonic_omp.cpp

@@ -20,10 +20,10 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

src/USER-OMP/dihedral_opls_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/dihedral_quadratic_omp.cpp

@@ -20,10 +20,10 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

src/USER-OMP/dihedral_table_omp.cpp

@@ -15,19 +15,14 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstdio>
-
 #include "dihedral_table_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "domain.h"
+#include "neighbor.h"
 #include "force.h"
-#include "update.h"
-#include "error.h"
-
+#include "timer.h"
 #include "math_const.h"
 #include "math_extra.h"
 

src/USER-OMP/domain_omp.cpp

@@ -15,7 +15,6 @@
    Contributing author : Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "domain.h"
 #include "accelerator_omp.h"
 #include "atom.h"
 

src/USER-OMP/ewald_omp.cpp

@@ -15,15 +15,14 @@
    Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ewald_omp.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
-
-#include <cmath>
-
+#include "timer.h"
 #include "math_const.h"
 
 #include "suffix.h"

src/USER-OMP/fix_gravity_omp.cpp

@@ -15,19 +15,12 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "fix_gravity_omp.h"
 #include "atom.h"
 #include "update.h"
-#include "domain.h"
 #include "input.h"
 #include "modify.h"
-#include "respa.h"
 #include "variable.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/USER-OMP/fix_neigh_history_omp.cpp

@@ -11,19 +11,14 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdio>
 #include "fix_neigh_history_omp.h"
+#include <cstring>
 #include "my_page.h"
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "force.h"
 #include "pair.h"
-#include "update.h"
 #include "memory.h"
-#include "modify.h"
 #include "error.h"
 
 #if defined(_OPENMP)

src/USER-OMP/fix_nh_omp.cpp

@@ -16,15 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "compute.h"
 #include "domain.h"
 #include "error.h"
 #include "modify.h"
 
-#include <cmath>
-#include <cstdio>
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 

src/USER-OMP/fix_nh_sphere_omp.cpp

@@ -15,12 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_nh_sphere_omp.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "compute.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

src/USER-OMP/fix_nve_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "fix_nve_omp.h"
 #include "atom.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/USER-OMP/fix_nve_sphere_omp.cpp

@@ -11,16 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "fix_nve_sphere_omp.h"
+#include <cmath>
 #include "atom.h"
-#include "atom_vec.h"
-#include "update.h"
-#include "respa.h"
 #include "force.h"
-#include "error.h"
 #include "math_vector.h"
 #include "math_extra.h"
 

src/USER-OMP/fix_nvt_sllod_omp.cpp

@@ -15,18 +15,17 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
 #include "fix_nvt_sllod_omp.h"
+#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
-#include "domain.h"
 #include "group.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_deform.h"
 #include "compute.h"
 #include "error.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/USER-OMP/fix_omp.cpp

@@ -24,13 +24,10 @@
 #include "neigh_request.h"
 #include "universe.h"
 #include "update.h"
-#include "integrate.h"
-#include "min.h"
 #include "timer.h"
 
 #include "fix_omp.h"
 #include "thr_data.h"
-#include "thr_omp.h"
 
 #include "pair_hybrid.h"
 #include "bond_hybrid.h"
@@ -40,8 +37,11 @@
 #include "kspace.h"
 
 #include <cstring>
-#include <cstdlib>
-#include <cstdio>
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 
 #include "suffix.h"
 

src/USER-OMP/fix_qeq_comb_omp.cpp

@@ -15,24 +15,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_comb_omp.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_qeq_comb_omp.h"
-#include "fix_omp.h"
+#include "pair_comb.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "group.h"
 #include "memory.h"
-#include "modify.h"
 #include "error.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "respa.h"
 #include "update.h"
-#include "pair_comb_omp.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/USER-OMP/fix_qeq_reax_omp.cpp

@@ -31,27 +31,22 @@
    High Performance Computing Applications, to appear.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "fix_qeq_reax_omp.h"
-#include "pair_reaxc_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "pair_reaxc.h"
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
-#include "force.h"
-#include "group.h"
-#include "pair.h"
-#include "respa.h"
 #include "memory.h"
 #include "error.h"
 #include "reaxc_defs.h"
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 

src/USER-OMP/fix_rigid_nh_omp.cpp

@@ -15,11 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_nh_omp.h"
 #include <mpi.h>
 #include <cstring>
-
-#include "fix_rigid_nh_omp.h"
-
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
@@ -32,6 +30,7 @@
 #include "kspace.h"
 #include "modify.h"
 #include "update.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>

src/USER-OMP/fix_rigid_nph_omp.cpp

@@ -17,9 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_nph_omp.h"
-#include "domain.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 

src/USER-OMP/fix_rigid_npt_omp.cpp

@@ -17,9 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_npt_omp.h"
-#include "domain.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 

src/USER-OMP/fix_rigid_omp.cpp

@@ -15,18 +15,17 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstring>
-
 #include "fix_rigid_omp.h"
-
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
 #include "comm.h"
-#include "domain.h"
 #include "error.h"
+#include "domain.h"
 
 #if defined(_OPENMP)
 #include <omp.h>

src/USER-OMP/fix_rigid_small_omp.cpp

@@ -15,10 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-
 #include "fix_rigid_small_omp.h"
-
+#include <cmath>
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"

src/USER-OMP/improper_class2_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/improper_cossq_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/improper_cvff_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/improper_fourier_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/improper_harmonic_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/improper_ring_omp.cpp

@@ -15,15 +15,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "improper_ring_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
-#include "update.h"
-#include "error.h"
 #include "math_special.h"
 
 #include "suffix.h"

src/USER-OMP/improper_umbrella_omp.cpp

@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"

src/USER-OMP/msm_cg_omp.cpp

@@ -16,10 +16,10 @@
    Original MSM class by: Paul Crozier, Stan Moore, Stephen Bond, (all SNL)
 ------------------------------------------------------------------------- */
 
+#include "msm_cg_omp.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
-#include <cstdlib>
 #include <cstring>
 
 #include "atom.h"
@@ -29,12 +29,14 @@
 #include "force.h"
 #include "neighbor.h"
 #include "memory.h"
-#include "msm_cg_omp.h"
+#include "thr_omp.h"
+#include "timer.h"
 
-#include "math_const.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define OFFSET 16384
 #define SMALLQ 0.00001

src/USER-OMP/msm_omp.cpp

@@ -16,15 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "msm_omp.h"
-#include "atom.h"
+#include <cstring>
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "force.h"
-#include "memory.h"
-#include "math_const.h"
-
-#include <cstring>
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>

src/USER-OMP/npair_full_bin_atomonly_omp.cpp

@@ -13,11 +13,9 @@
 
 #include "npair_full_bin_atomonly_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 

src/USER-OMP/npair_full_bin_ghost_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_full_bin_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_full_multi_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_full_multi_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_full_nsq_ghost_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_full_nsq_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_full_nsq_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_full_nsq_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp

@@ -13,12 +13,9 @@
 
 #include "npair_half_bin_atomonly_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 

src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_half_bin_newtoff_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_half_bin_newtoff_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_half_bin_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_half_bin_newton_omp.cpp

@@ -13,11 +13,9 @@
 
 #include "npair_half_bin_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "group.h"
 #include "molecule.h"
 #include "domain.h"
 #include "my_page.h"

src/USER-OMP/npair_half_bin_newton_tri_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_half_bin_newton_tri_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_half_multi_newtoff_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_half_multi_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_half_multi_newton_omp.cpp

@@ -13,7 +13,6 @@
 
 #include "npair_half_multi_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"

src/USER-OMP/npair_halffull_newtoff_omp.cpp

@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 

src/USER-OMP/npair_halffull_newton_omp.cpp

@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 

src/USER-OMP/pair_brownian_omp.cpp

@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_brownian_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -26,6 +26,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "fix_wall.h"
 

src/USER-OMP/pair_brownian_poly_omp.cpp

@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_brownian_poly_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"

src/USER-OMP/pair_lj_cut_thole_long_omp.cpp

@@ -22,6 +22,7 @@
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "fix_drude.h"
 #include "force.h"
 #include "neighbor.h"
@@ -30,7 +31,7 @@
 #include "math_const.h"
 #include "error.h"
 #include "suffix.h"
-#include "domain.h"
+#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp

@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lj_cut_tip4p_long_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"

src/USER-OMP/pair_lubricate_poly_omp.cpp

@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lubricate_poly_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"

src/USER-OMP/pppm_cg_omp.cpp

@@ -15,20 +15,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_cg_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_cg_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "neighbor.h"
-#include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
-
+#include "timer.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/USER-OMP/pppm_disp_omp.cpp

@@ -16,15 +16,20 @@
                          Rolf Isele-Holder (RWTH Aachen University)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_disp_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
+#include "timer.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

src/USER-OMP/pppm_disp_tip4p_omp.cpp

@@ -15,23 +15,22 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp_tip4p_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_disp_tip4p_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
-#include "math_special.h"
-
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #ifdef FFT_SINGLE
 #define ZEROF 0.0f

src/USER-OMP/pppm_omp.cpp

@@ -15,18 +15,21 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

src/USER-OMP/pppm_tip4p_omp.cpp

@@ -15,18 +15,21 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_tip4p_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_tip4p_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

src/USER-OMP/reaxc_multi_body_omp.cpp

@@ -27,14 +27,13 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_multi_body_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "fix_omp.h"
 #include <cstring>
 #include "pair_reaxc_omp.h"
-#include "thr_data.h"
 #include "reaxc_defs.h"
-
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
-#include "reaxc_vector.h"
 
 #if defined(_OPENMP)
 #include  <omp.h>

src/USER-OMP/reaxc_valence_angles_omp.cpp

@@ -27,13 +27,15 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_valence_angles_omp.h"
+#include <mpi.h>
+#include <cmath>
 #include "pair_reaxc_omp.h"
-#include "thr_data.h"
+#include "fix_omp.h"
+#include "error.h"
 
 #include "reaxc_defs.h"
 #include "reaxc_types.h"
 #include "reaxc_valence_angles.h"
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
 

src/USER-OMP/respa_omp.cpp

@@ -15,13 +15,11 @@
    Contributing authors: Mark Stevens (SNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "respa_omp.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "atom.h"
+#include "domain.h"
 #include "force.h"
 #include "pair.h"
 #include "bond.h"
@@ -32,11 +30,8 @@
 #include "output.h"
 #include "update.h"
 #include "modify.h"
-#include "compute.h"
-#include "fix_respa.h"
-#include "timer.h"
-#include "memory.h"
 #include "error.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>

src/USER-OMP/thr_data.h

@@ -18,10 +18,6 @@
 #ifndef LMP_THR_DATA_H
 #define LMP_THR_DATA_H
 
-#if defined(_OPENMP)
-#include <omp.h>
-#endif
-
 #include "timer.h"
 
 namespace LAMMPS_NS {
@@ -35,7 +31,7 @@ class ThrData {
 
  public:
   ThrData(int tid, class Timer *t);
-  ~ThrData() { delete _timer; _timer = NULL; };
+  ~ThrData() { delete _timer; _timer = nullptr; };
 
   void check_tid(int);    // thread id consistency check
   int get_tid() const { return _tid; }; // our thread id.
@@ -140,7 +136,7 @@ class ThrData {
 
  // disabled default methods
  private:
-  ThrData() : _tid(-1), _timer(NULL) {};
+  ThrData() : _tid(-1), _timer(nullptr) {};
 };
 
 ////////////////////////////////////////////////////////////////////////

src/USER-OMP/thr_omp.cpp

@@ -22,7 +22,6 @@
 #include "comm.h"
 #include "error.h"
 #include "force.h"
-#include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
 #include "timer.h"
@@ -34,7 +33,6 @@
 #include "angle.h"
 #include "dihedral.h"
 #include "improper.h"
-#include "kspace.h"
 #include "compute.h"
 
 #include "math_const.h"

src/USER-OMP/thr_omp.h

@@ -18,10 +18,13 @@
 #ifndef LMP_THR_OMP_H
 #define LMP_THR_OMP_H
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "pointers.h"
 #include "error.h"
-#include "fix_omp.h"
-#include "thr_data.h"
+#include "fix_omp.h"  // IWYU pragma: export
+#include "thr_data.h" // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
@@ -31,8 +34,6 @@ class Bond;
 class Angle;
 class Dihedral;
 class Improper;
-class KSpace;
-class Fix;
 
 class ThrOMP {
 

src/USER-SMD/pair_smd_tlsph.cpp

@@ -1776,9 +1776,8 @@ void PairTlsph::init_style() {
  optional granular history list
  ------------------------------------------------------------------------- */
 
-void PairTlsph::init_list(int id, NeighList *ptr) {
-        if (id == 0)
-                list = ptr;
+void PairTlsph::init_list(int id, class NeighList *ptr) {
+  if (id == 0) list = ptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -1786,8 +1785,7 @@ void PairTlsph::init_list(int id, NeighList *ptr) {
  ------------------------------------------------------------------------- */
 
 double PairTlsph::memory_usage() {
-
-        return 118 * nmax * sizeof(double);
+  return 118.0 * nmax * sizeof(double);
 }
 
 /* ----------------------------------------------------------------------

src/special.cpp

@@ -19,7 +19,7 @@
 #include "comm.h"
 #include "modify.h"
 #include "fix.h"
-#include "accelerator_kokkos.h"
+#include "accelerator_kokkos.h"  // IWYU pragma: export
 #include "atom_masks.h"
 #include "memory.h"