diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp index 118ba00226..f135446915 100644 --- a/src/USER-OMP/angle_charmm_omp.cpp +++ b/src/USER-OMP/angle_charmm_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_charmm_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp index e072d136e1..0cf5489663 100644 --- a/src/USER-OMP/angle_class2_omp.cpp +++ b/src/USER-OMP/angle_class2_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_class2_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp index a6dfb20433..7f4d994c4f 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.cpp +++ b/src/USER-OMP/angle_cosine_delta_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_cosine_delta_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp index 9097c8569c..0543c94799 100644 --- a/src/USER-OMP/angle_cosine_omp.cpp +++ b/src/USER-OMP/angle_cosine_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_cosine_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp index 3fcea7ad1d..907315f83b 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.cpp +++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp @@ -16,20 +16,16 @@ ------------------------------------------------------------------------- */ #include "angle_cosine_periodic_omp.h" +#include #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 - #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; using namespace MathSpecial; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp index 6bd2feb023..6c42319905 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_cosine_shift_exp_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp index 56486faac1..5c0afcf316 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_cosine_shift_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp index 6dd2a3bb3b..27c47b90d8 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.cpp +++ b/src/USER-OMP/angle_cosine_squared_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_cosine_squared_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp index da2e819ee2..6af5b44a03 100644 --- a/src/USER-OMP/angle_dipole_omp.cpp +++ b/src/USER-OMP/angle_dipole_omp.cpp @@ -16,20 +16,16 @@ ------------------------------------------------------------------------- */ #include "angle_dipole_omp.h" +#include #include "atom.h" #include "comm.h" #include "error.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp index b2f9b47e05..98527c2028 100644 --- a/src/USER-OMP/angle_fourier_omp.cpp +++ b/src/USER-OMP/angle_fourier_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_fourier_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp index 93532a30e5..71d0197b72 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.cpp +++ b/src/USER-OMP/angle_fourier_simple_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_fourier_simple_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp index 824b254287..ee08bbd8ad 100644 --- a/src/USER-OMP/angle_harmonic_omp.cpp +++ b/src/USER-OMP/angle_harmonic_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_harmonic_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index fff08ddb39..5745948222 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_quartic_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp index e8c762092c..e0b1da0baf 100644 --- a/src/USER-OMP/angle_sdk_omp.cpp +++ b/src/USER-OMP/angle_sdk_omp.cpp @@ -16,20 +16,16 @@ ------------------------------------------------------------------------- */ #include "angle_sdk_omp.h" +#include #include "atom.h" #include "neighbor.h" -#include "domain.h" +#include "timer.h" #include "comm.h" #include "force.h" -#include "math_const.h" - -#include - #include "lj_sdk_common.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; using namespace LJSDKParms; #define SMALL 0.001 diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp index d9d80b744d..4f6edf2073 100644 --- a/src/USER-OMP/angle_table_omp.cpp +++ b/src/USER-OMP/angle_table_omp.cpp @@ -16,19 +16,15 @@ ------------------------------------------------------------------------- */ #include "angle_table_omp.h" +#include #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include "math_const.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace MathConst; #define SMALL 0.001 diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index fdd73c20b0..7d1b693faf 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index a8eec11760..aefae6dcf7 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/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" diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index be7dcd4b49..2b579114ba 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/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" diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index 8f0926c0e9..ba23217a1f 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -20,9 +20,7 @@ #include "comm.h" #include "force.h" #include "neighbor.h" -#include "domain.h" - -#include +#include "timer.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index a3bb69c53c..5515284f9a 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index 5c16e27a32..a871fa8c04 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index 39e957c137..4117da9159 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index c0203de0d6..e6526dc8dc 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index 8fa3daf8ab..0d1a648415 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index fd0ccaf79d..60d3a5601c 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/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 diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index 1616988385..8e1e792c73 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/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 diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index b09863613e..95ad9af6a6 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -15,13 +15,12 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include -#include #include "dihedral_charmm_omp.h" +#include #include "atom.h" #include "comm.h" #include "neighbor.h" -#include "domain.h" +#include "timer.h" #include "force.h" #include "pair.h" #include "update.h" diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp index 03ac9d9bab..6c2bc02ff4 100644 --- a/src/USER-OMP/dihedral_class2_omp.cpp +++ b/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" diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp index c64cad9fc3..d77e9d6b3e 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp +++ b/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" diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp index 94bdae3795..93dbd773ca 100644 --- a/src/USER-OMP/dihedral_fourier_omp.cpp +++ b/src/USER-OMP/dihedral_fourier_omp.cpp @@ -15,20 +15,18 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #include "dihedral_fourier_omp.h" +#include #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 diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp index 10ccbd3d9f..84aa584d9e 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.cpp +++ b/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" diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp index 8c8e29cac0..51b07754e2 100644 --- a/src/USER-OMP/dihedral_helix_omp.cpp +++ b/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" diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp index 38961e1746..4cb6919a96 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp +++ b/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" diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp index e74238265d..203884531b 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.cpp +++ b/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; diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp index 64eaffe6fe..af12bb866e 100644 --- a/src/USER-OMP/dihedral_opls_omp.cpp +++ b/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" diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp index 8df622b847..8cea62aaea 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.cpp +++ b/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; diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp index 792ee90c26..6b10027b9d 100644 --- a/src/USER-OMP/dihedral_table_omp.cpp +++ b/src/USER-OMP/dihedral_table_omp.cpp @@ -15,19 +15,14 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include -#include -#include - #include "dihedral_table_omp.h" +#include #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" diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp index 584e56b1f0..a18931c551 100644 --- a/src/USER-OMP/domain_omp.cpp +++ b/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" diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index b56fc25142..aadf63741d 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -15,15 +15,14 @@ Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL) ------------------------------------------------------------------------- */ -#include #include "ewald_omp.h" +#include +#include #include "atom.h" #include "comm.h" #include "force.h" #include "memory.h" - -#include - +#include "timer.h" #include "math_const.h" #include "suffix.h" diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index eae918ec52..fa6b698821 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -15,19 +15,12 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include -#include -#include -#include #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; diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp index be03e1d8f2..c2bc8af5e0 100644 --- a/src/USER-OMP/fix_neigh_history_omp.cpp +++ b/src/USER-OMP/fix_neigh_history_omp.cpp @@ -11,19 +11,14 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include #include "fix_neigh_history_omp.h" +#include #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) diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp index 76a47b71fd..2abd739f71 100644 --- a/src/USER-OMP/fix_nh_omp.cpp +++ b/src/USER-OMP/fix_nh_omp.cpp @@ -16,15 +16,13 @@ ------------------------------------------------------------------------- */ #include "fix_nh_omp.h" +#include #include "atom.h" #include "compute.h" #include "domain.h" #include "error.h" #include "modify.h" -#include -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp index a32f0f8b51..64bc536bb0 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.cpp +++ b/src/USER-OMP/fix_nh_sphere_omp.cpp @@ -15,12 +15,9 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #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; diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index c61ad7155c..61ed82b16f 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/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; diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index 2286120bee..ccdd654874 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -11,16 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include -#include #include "fix_nve_sphere_omp.h" +#include #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" diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index e439647c12..208dfb9432 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -15,18 +15,17 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include -#include #include "fix_nvt_sllod_omp.h" +#include #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; diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp index a4587b1c14..1fca1e739b 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/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 -#include -#include + +#if defined(_OPENMP) +#include +#endif + #include "suffix.h" diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index 2f0a90a790..b0573dfa97 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/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 #include #include -#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; diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index 45da91305d..55e2b73812 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -31,27 +31,22 @@ High Performance Computing Applications, to appear. ------------------------------------------------------------------------- */ -#include -#include -#include -#include #include "fix_qeq_reax_omp.h" -#include "pair_reaxc_omp.h" +#include +#include +#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 +#endif + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index e6a6e065bf..74b2a92775 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/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 #include - -#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 diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp index 7db45ed9bf..31d53868c8 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.cpp +++ b/src/USER-OMP/fix_rigid_nph_omp.cpp @@ -17,9 +17,8 @@ Miller et al., J Chem Phys. 116, 8649-8659 (2002) ------------------------------------------------------------------------- */ -#include #include "fix_rigid_nph_omp.h" -#include "domain.h" +#include #include "modify.h" #include "error.h" diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp index a041706f38..1e7c139d52 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.cpp +++ b/src/USER-OMP/fix_rigid_npt_omp.cpp @@ -17,9 +17,8 @@ Miller et al., J Chem Phys. 116, 8649-8659 (2002) ------------------------------------------------------------------------- */ -#include #include "fix_rigid_npt_omp.h" -#include "domain.h" +#include #include "modify.h" #include "error.h" diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index 20478b3ca1..b807ddba7c 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -15,18 +15,17 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include -#include - #include "fix_rigid_omp.h" - +#include +#include +#include #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 diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index 1f6173497d..0aa15ee408 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -15,10 +15,8 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include - #include "fix_rigid_small_omp.h" - +#include #include "atom.h" #include "atom_vec_ellipsoid.h" #include "atom_vec_line.h" diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp index c2b493f425..3bff179b44 100644 --- a/src/USER-OMP/improper_class2_omp.cpp +++ b/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" diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp index 3b328e5b78..0f99f2732f 100644 --- a/src/USER-OMP/improper_cossq_omp.cpp +++ b/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" diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp index fe1fc45bec..fdc29c74b1 100644 --- a/src/USER-OMP/improper_cvff_omp.cpp +++ b/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" diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index b5af428cb9..b49b895c78 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/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" diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp index 6e02d0968e..32e837fdfe 100644 --- a/src/USER-OMP/improper_harmonic_omp.cpp +++ b/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" diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp index e198b99337..c8fe685faa 100644 --- a/src/USER-OMP/improper_ring_omp.cpp +++ b/src/USER-OMP/improper_ring_omp.cpp @@ -15,15 +15,13 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #include "improper_ring_omp.h" +#include #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" diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index ceaca35074..f3fdf4570f 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/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" diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 8a920e05d5..3c5439db5d 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/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 #include #include -#include #include #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 +#endif using namespace LAMMPS_NS; -using namespace MathConst; #define OFFSET 16384 #define SMALLQ 0.00001 diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp index 74cbb56be7..81f84e8f6f 100644 --- a/src/USER-OMP/msm_omp.cpp +++ b/src/USER-OMP/msm_omp.cpp @@ -16,15 +16,11 @@ ------------------------------------------------------------------------- */ #include "msm_omp.h" -#include "atom.h" +#include #include "comm.h" #include "domain.h" #include "error.h" -#include "force.h" -#include "memory.h" -#include "math_const.h" - -#include +#include "timer.h" #if defined(_OPENMP) #include diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index d9e0fb9297..0f791e204d 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp index b915aca002..d541381143 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp index 9bc196e17a..57b60f665b 100644 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp index b33f76bb22..242c4e300c 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp index 1d0f26d638..08a034d5ab 100644 --- a/src/USER-OMP/npair_full_nsq_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp index 02d98ff6ab..a69779d96d 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp index 24fe75ec55..5f8ffdab29 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp index ff74b54d7d..35807645cf 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/USER-OMP/npair_half_bin_newton_omp.cpp index f7d969ba27..2700d6863b 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp index c843d623cd..d94845898c 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp index 705d1b8d9f..c06737dc1c 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp index f16dd027a0..50df756be4 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index 947e4e1ad2..6f90f82752 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/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" diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index 6e158d372d..6cf8ab8ac2 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/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" diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp index cef9fb0955..6367976c7d 100644 --- a/src/USER-OMP/pair_brownian_omp.cpp +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -12,8 +12,8 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #include "pair_brownian_omp.h" +#include #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" diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp index 239a820242..dcb4124634 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.cpp +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -12,8 +12,8 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #include "pair_brownian_poly_omp.h" +#include #include "atom.h" #include "comm.h" #include "domain.h" diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index d0db6262b1..87d637e80d 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -22,6 +22,7 @@ #include #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; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp index e2c1da1a89..18fc207015 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp @@ -12,8 +12,8 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #include "pair_lj_cut_tip4p_long_omp.h" +#include #include "atom.h" #include "domain.h" #include "comm.h" diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp index 3a5f03364d..04ac59b121 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.cpp +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -12,8 +12,8 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include #include "pair_lubricate_poly_omp.h" +#include #include "atom.h" #include "comm.h" #include "domain.h" diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp index 2b4619f685..1117979f1f 100644 --- a/src/USER-OMP/pppm_cg_omp.cpp +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -15,20 +15,20 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "pppm_cg_omp.h" +#include #include #include -#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 +#endif #include "suffix.h" using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index 435341a31c..de902b1a57 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -16,15 +16,20 @@ Rolf Isele-Holder (RWTH Aachen University) ------------------------------------------------------------------------- */ +#include "pppm_disp_omp.h" +#include #include #include -#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 +#endif #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index a53c5b2ac5..fc9466e395 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/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 #include #include -#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 +#endif #include "suffix.h" using namespace LAMMPS_NS; using namespace MathConst; -using namespace MathSpecial; #ifdef FFT_SINGLE #define ZEROF 0.0f diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp index 66190b3f51..3ef3de1ab7 100644 --- a/src/USER-OMP/pppm_omp.cpp +++ b/src/USER-OMP/pppm_omp.cpp @@ -15,18 +15,21 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "pppm_omp.h" +#include #include #include -#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 +#endif #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index 5fe44d2b71..d7c12613d9 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -15,18 +15,21 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "pppm_tip4p_omp.h" +#include #include #include -#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 +#endif #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp index 164999b986..5f4b6d4eb0 100644 --- a/src/USER-OMP/reaxc_multi_body_omp.cpp +++ b/src/USER-OMP/reaxc_multi_body_omp.cpp @@ -27,14 +27,13 @@ ----------------------------------------------------------------------*/ #include "reaxc_multi_body_omp.h" +#include +#include +#include "fix_omp.h" #include #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 diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp index 7fbe87d6e5..104fadbbae 100644 --- a/src/USER-OMP/reaxc_valence_angles_omp.cpp +++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp @@ -27,13 +27,15 @@ ----------------------------------------------------------------------*/ #include "reaxc_valence_angles_omp.h" +#include +#include #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" diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index 9c8555c66d..5add419253 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -15,13 +15,11 @@ Contributing authors: Mark Stevens (SNL), Paul Crozier (SNL) ------------------------------------------------------------------------- */ -#include -#include #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 diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h index 3cea1b0018..edff17cad3 100644 --- a/src/USER-OMP/thr_data.h +++ b/src/USER-OMP/thr_data.h @@ -18,10 +18,6 @@ #ifndef LMP_THR_DATA_H #define LMP_THR_DATA_H -#if defined(_OPENMP) -#include -#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) {}; }; //////////////////////////////////////////////////////////////////////// diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp index 22f751e6c0..51030358d3 100644 --- a/src/USER-OMP/thr_omp.cpp +++ b/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" diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h index 87d921290e..062d77bc0e 100644 --- a/src/USER-OMP/thr_omp.h +++ b/src/USER-OMP/thr_omp.h @@ -18,10 +18,13 @@ #ifndef LMP_THR_OMP_H #define LMP_THR_OMP_H +#if defined(_OPENMP) +#include +#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 { diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp index 0dff905962..82b7c8ff9d 100644 --- a/src/USER-SMD/pair_smd_tlsph.cpp +++ b/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); } /* ---------------------------------------------------------------------- diff --git a/src/special.cpp b/src/special.cpp index b64aa96e2b..3dd817bc7f 100644 --- a/src/special.cpp +++ b/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"