diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp index a876ac9dc7..ca3923d278 100644 --- a/src/BODY/fix_nph_body.cpp +++ b/src/BODY/fix_nph_body.cpp @@ -18,11 +18,8 @@ #include "fix_nph_body.h" #include "error.h" -#include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp index bc669fc971..3aacfe7f65 100644 --- a/src/BODY/fix_npt_body.cpp +++ b/src/BODY/fix_npt_body.cpp @@ -18,11 +18,8 @@ #include "fix_npt_body.h" #include "error.h" -#include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp index 442aed2c94..6209e1db2f 100644 --- a/src/BODY/fix_nvt_body.cpp +++ b/src/BODY/fix_nvt_body.cpp @@ -21,8 +21,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 027c0dbd5a..25e3afb31d 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -16,18 +16,20 @@ ------------------------------------------------------------------------- */ #include "fix_wall_body_polygon.h" -#include -#include + #include "atom.h" #include "atom_vec_body.h" #include "body_rounded_polygon.h" #include "domain.h" -#include "update.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "math_extra.h" #include "memory.h" -#include "error.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index 3ec0e4bbe6..68321f3b70 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -12,18 +12,19 @@ ------------------------------------------------------------------------- */ #include "pair_body_nparticle.h" -#include -#include -#include "math_extra.h" + #include "atom.h" #include "atom_vec_body.h" #include "body_nparticle.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 36074a1a21..5b1a4e4e83 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -16,13 +16,14 @@ ------------------------------------------------------------------------- */ #include "pair_yukawa_colloid.h" -#include + #include "atom.h" -#include "atom_vec.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" #include "error.h" +#include "force.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include using namespace LAMMPS_NS; diff --git a/src/COMPRESS/gz_file_writer.h b/src/COMPRESS/gz_file_writer.h index af91572d8e..669931399b 100644 --- a/src/COMPRESS/gz_file_writer.h +++ b/src/COMPRESS/gz_file_writer.h @@ -19,9 +19,10 @@ #define LMP_GZ_FILE_WRITER_H #include "file_writer.h" + +#include #include #include -#include namespace LAMMPS_NS { @@ -40,8 +41,6 @@ public: void setCompressionLevel(int level); }; - - } #endif diff --git a/src/COMPRESS/zstd_file_writer.h b/src/COMPRESS/zstd_file_writer.h index 8980666856..030a01690a 100644 --- a/src/COMPRESS/zstd_file_writer.h +++ b/src/COMPRESS/zstd_file_writer.h @@ -21,9 +21,9 @@ #define LMP_ZSTD_FILE_WRITER_H #include "file_writer.h" + #include #include -#include namespace LAMMPS_NS { @@ -47,8 +47,6 @@ public: void setCompressionLevel(int level); void setChecksum(bool enabled); }; - - } #endif diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 95c3df7b09..5782ff5969 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -16,28 +16,21 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_long_cs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index dbd55ef041..5b27e96cbd 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -16,28 +16,21 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 9663c4be51..0c3e36265f 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_wolf_cs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 8db3761f1f..1cd91e2d61 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_wolf_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 3454adda18..f7d383b528 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_born_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index ec002289f2..fe3e8f092c 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_buck_coul_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 913f68f4c4..0c23141060 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_buck_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 4f091eede5..81bd987850 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_buck_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 070b103ddf..d5391aeede 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -16,26 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_colloid_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index fc4a44adc4..ef9b2dff4d 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_coul_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 1104175046..ca5cb7df9a 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_coul_debye_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 85cd978f33..d988a47681 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_coul_dsf_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define MY_PIS 1.77245385090551602729 #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 84b6a665db..f924f2c925 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_coul_long_cs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; #define EWALD_F 1.12837917 diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index d27b4650ba..e1d51b1359 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 884834d94a..f66fc6d594 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_dpd_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "random_mars.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 507461fd23..957bb938f3 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_dpd_tstat_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "random_mars.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index add3a3ca7a..fe2cc92450 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -16,23 +16,23 @@ ------------------------------------------------------------------------- */ #include "pair_eam_alloy_gpu.h" -#include -#include #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "gpu_extra.h" #include "domain.h" - +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "potential_file_reader.h" #include "suffix.h" #include "tokenizer.h" -#include "potential_file_reader.h" + +#include +#include using namespace LAMMPS_NS; @@ -389,7 +389,7 @@ void PairEAMAlloyGPU::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if (values.count() != file->nelements + 1) + if ((int)values.count() != file->nelements + 1) error->one(FLERR,"Incorrect element names in EAM potential file"); file->elements = new char*[file->nelements]; diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 394b520a73..b92e348ddf 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -16,23 +16,23 @@ ------------------------------------------------------------------------- */ #include "pair_eam_fs_gpu.h" -#include -#include #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "gpu_extra.h" #include "domain.h" -#include "suffix.h" - -#include "tokenizer.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "potential_file_reader.h" +#include "suffix.h" +#include "tokenizer.h" + +#include +#include using namespace LAMMPS_NS; @@ -388,7 +388,7 @@ void PairEAMFSGPU::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if (values.count() != file->nelements + 1) + if ((int)values.count() != file->nelements + 1) error->one(FLERR,"Incorrect element names in EAM potential file"); file->elements = new char*[file->nelements]; diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index fada4febb5..2ed72a3b08 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -16,22 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_eam_gpu.h" -#include -#include -#include #include "atom.h" -#include "force.h" #include "comm.h" #include "domain.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" -#include "neigh_request.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define MAXLINE 1024 using namespace LAMMPS_NS; diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 04fc65dd06..8431ce1b67 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_gauss_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index c5e0a1afb5..d7adb5c657 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -16,28 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_gayberne_gpu.h" -#include -#include -#include -#include "math_extra.h" #include "atom.h" -#include "atom_vec.h" #include "atom_vec_ellipsoid.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" #include "domain.h" -#include "update.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 33774078d5..016147cb6e 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj96_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index 4d8d67cdca..a40da25da8 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -15,23 +15,18 @@ Contributing author: Mike Brown (SNL) ------------------------------------------------------------------------- */ -#include -#include -#include -#include #include "pair_lj_charmm_coul_charmm_gpu.h" + #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" + +#include using namespace LAMMPS_NS; @@ -205,8 +200,8 @@ double PairLJCharmmCoulCharmmGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJCharmmCoulCharmmGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, - int *numneigh, int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 42e869207e..1fc8ba1c5f 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_charmm_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index ae5321bc4f..87dda4f190 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_class2_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index e32561ab59..4e224cb2d3 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -18,20 +18,14 @@ #include "pair_lj_class2_gpu.h" #include "atom.h" -#include "atom_vec.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" #include "gpu_extra.h" -#include "integrate.h" -#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "suffix.h" -#include "universe.h" -#include "update.h" #include diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 73839bdbed..1c9b9a0820 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -18,23 +18,16 @@ #include "pair_lj_cubic_gpu.h" #include "atom.h" -#include "atom_vec.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" #include "gpu_extra.h" -#include "integrate.h" -#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "suffix.h" -#include "universe.h" -#include "update.h" #include -#include #include "pair_lj_cubic_const.h" diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 1583395f82..0a1076aef8 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index d83678bd9f..75a16ae210 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_debye_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 3a29d7e5a2..e3500ce60d 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -17,25 +17,19 @@ #include "pair_lj_cut_coul_dsf_gpu.h" #include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define MY_PIS 1.77245385090551602729 #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 34e31fc044..3ac52c08c5 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 2fd1d55b54..f92c83bcf7 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_msm_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 93af562ed0..b15822bde9 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -16,25 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_dipole_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 9ec2bec258..d9d38d4cb0 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -16,27 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_dipole_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "kspace.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include +#include #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 1de70701f0..65fed01321 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index c63d1a4e91..67dcd6d0b6 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -15,30 +15,24 @@ Contributing author: Vsevolod Nikolskiy (HSE) ------------------------------------------------------------------------- */ -#include -#include - -#include #include "pair_lj_cut_tip4p_long_gpu.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" -#include "domain.h" -#include "kspace.h" + #include "angle.h" +#include "atom.h" #include "bond.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index af042bef42..d5a23507ae 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_expand_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 87605af1a4..234173651d 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_expand_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index b45d757ef4..df5d6aee89 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -16,27 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_gromacs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 97b53fec33..5b7cb1fa67 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_sdk_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index cd6f4bc544..1cfacfde83 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_sdk_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index cb7a889ed5..033c0c1d62 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -16,25 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_sf_dipole_sf_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index e72c12da79..f2cfbc2637 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_mie_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 507edd33f4..024346afb2 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_morse_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 90a7af1d0e..18817bf551 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -16,28 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_resquared_gpu.h" -#include -#include -#include -#include "math_extra.h" #include "atom.h" -#include "atom_vec.h" #include "atom_vec_ellipsoid.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" #include "domain.h" -#include "update.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 66bd6deb8f..0c963e947c 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_soft_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" #include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index b819580488..1603704b9b 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_sw_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 6c5bb48e26..fb1a130398 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -16,30 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_table_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" -#define LOOKUP 0 -#define LINEAR 1 -#define SPLINE 2 -#define BITMAP 3 +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index c2f3413d3d..55576de4ec 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" #include "memory.h" #include "neighbor.h" #include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "domain.h" -#include "gpu_extra.h" +#include "neigh_request.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 6a5e9892ec..5d79a68af4 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_mod_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 0c56212fef..9594845fd0 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_zbl_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 47a32f7fc2..cdf53d6cc6 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -18,26 +18,19 @@ ------------------------------------------------------------------------- */ #include "pair_ufm_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index b3c703952f..4c47b66b4a 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_vashishta_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 3ac5f6c693..4e4e555134 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_yukawa_colloid_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 8558b57cd8..104adef8d5 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_yukawa_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 97a859a5bf..267b9252bd 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -16,27 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_zbl_gpu.h" -#include "lmptype.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index 6a05be4e6f..a21bbb0999 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -20,11 +20,12 @@ ------------------------------------------------------------------------- */ #include "fft3d.h" -#include -#include + +#include "remap.h" + #include #include -#include "remap.h" + #if defined(_OPENMP) #include #endif diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 6123aedfb8..d61db8db96 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -16,9 +16,7 @@ ------------------------------------------------------------------------- */ #include "msm_cg.h" -#include -#include -#include + #include "atom.h" #include "gridcomm.h" #include "domain.h" @@ -26,7 +24,9 @@ #include "force.h" #include "neighbor.h" #include "memory.h" -#include "fmt/format.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index ab2ec687d7..c99bbb2562 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ #include "remap.h" -#include -#include + #include #define PACK_DATA FFT_SCALAR diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp index 0018429862..b0c4b7c205 100644 --- a/src/MANYBODY/pair_eam_he.cpp +++ b/src/MANYBODY/pair_eam_he.cpp @@ -19,13 +19,13 @@ #include "atom.h" #include "comm.h" -#include "error.h" #include "force.h" #include "memory.h" -#include "neighbor.h" #include "neigh_list.h" #include "update.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index 52b94192c2..a68dcc2198 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -23,6 +23,7 @@ PairStyle(eim,PairEIM) #include "pair.h" #include +#include namespace LAMMPS_NS { diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 14dacdae3f..05d9703443 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -16,11 +16,10 @@ ------------------------------------------------------------------------- */ #include "pair_vashishta_table.h" -#include + #include "atom.h" #include "error.h" #include "force.h" -#include "comm.h" #include "memory.h" #include "neigh_list.h" diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index e369ab95e1..6226dd5ba5 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -32,15 +32,12 @@ #include "improper.h" #include "kspace.h" #include "math_const.h" -#include "math_extra.h" #include "math_special.h" #include "memory.h" #include "modify.h" -#include "molecule.h" #include "neighbor.h" #include "pair.h" #include "random_park.h" -#include "region.h" #include "update.h" #include diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index 4d481e7d68..ff49d84f6b 100644 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -17,18 +17,19 @@ #include "fix_tfmc.h" -#include -#include -#include #include "atom.h" -#include "force.h" -#include "group.h" -#include "random_mars.h" #include "comm.h" #include "domain.h" +#include "error.h" +#include "force.h" +#include "group.h" #include "memory.h" #include "modify.h" -#include "error.h" +#include "random_mars.h" + +#include +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp index 520940f2f0..d78a6bcb95 100644 --- a/src/MISC/fix_orient_bcc.cpp +++ b/src/MISC/fix_orient_bcc.cpp @@ -33,7 +33,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp index c94e91a0b5..559a56000e 100644 --- a/src/MISC/fix_orient_fcc.cpp +++ b/src/MISC/fix_orient_fcc.cpp @@ -30,7 +30,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index 85374e9214..ab081f8462 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -35,7 +35,6 @@ #include #include -#include "error.h" using namespace LAMMPS_NS; diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index d56c875744..f8322fd9a1 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -17,19 +17,18 @@ #include "dihedral_charmm.h" -#include -#include #include "atom.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" #include "force.h" -#include "pair.h" -#include "update.h" -#include "respa.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include "pair.h" +#include "respa.h" +#include "update.h" +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 09372f67ac..15e3aedc80 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -20,19 +20,18 @@ #include "dihedral_charmmfsw.h" -#include -#include #include "atom.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" #include "force.h" -#include "pair.h" -#include "update.h" -#include "respa.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include "pair.h" +#include "respa.h" +#include "update.h" +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index ac31f906e0..38deee696e 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -31,7 +31,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index ad6202abd8..7d8cfdb90d 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -32,7 +32,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index 242c33eb3a..0f1e813234 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -31,7 +31,6 @@ #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "molecule.h" #include "rigid_const.h" #include "update.h" diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index ae0023ddec..64dc5ee9c6 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -25,7 +25,6 @@ #include "tokenizer.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 5c040da0f5..ae9d637180 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -22,21 +22,20 @@ ------------------------------------------------------------------------- */ #include "fix_langevin_spin.h" -#include -#include + #include "atom.h" #include "comm.h" #include "error.h" #include "force.h" -#include "group.h" #include "math_const.h" -#include "memory.h" #include "modify.h" -// #include "random_park.h" #include "random_mars.h" #include "respa.h" #include "update.h" +#include +#include + using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp index 620d0a47bd..7bef18e9e7 100644 --- a/src/SPIN/fix_neb_spin.cpp +++ b/src/SPIN/fix_neb_spin.cpp @@ -27,7 +27,6 @@ #include "comm.h" #include "compute.h" #include "error.h" -#include "force.h" #include "group.h" #include "memory.h" #include "modify.h" diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index c57feb8390..815ed2d290 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -22,20 +22,21 @@ ------------------------------------------------------------------------- */ #include "pair_spin.h" -#include + #include "atom.h" #include "comm.h" #include "error.h" -#include "fix.h" +#include "fix_nve_spin.h" #include "force.h" #include "math_const.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_request.h" +#include "neighbor.h" #include "pair.h" #include "update.h" -#include "fix_nve_spin.h" + +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp index d8d5632b06..647cb1e125 100644 --- a/src/USER-COLVARS/ndx_group.cpp +++ b/src/USER-COLVARS/ndx_group.cpp @@ -22,11 +22,8 @@ #include "comm.h" #include "error.h" #include "group.h" -#include "memory.h" #include "tokenizer.h" -#include - using namespace LAMMPS_NS; #define BUFLEN 4096 #define DELTA 16384 diff --git a/src/USER-DRUDE/fix_tgnh_drude.cpp b/src/USER-DRUDE/fix_tgnh_drude.cpp index d8bf1d76f9..3cde93f1b5 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.cpp +++ b/src/USER-DRUDE/fix_tgnh_drude.cpp @@ -24,7 +24,6 @@ #include "error.h" #include "fix_deform.h" #include "force.h" -#include "group.h" #include "irregular.h" #include "kspace.h" #include "memory.h" diff --git a/src/USER-DRUDE/fix_tgnvt_drude.cpp b/src/USER-DRUDE/fix_tgnvt_drude.cpp index 2339a6f9a7..ab566058d4 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.cpp +++ b/src/USER-DRUDE/fix_tgnvt_drude.cpp @@ -17,8 +17,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index ca13aac06b..50ebf8abbe 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -27,8 +27,6 @@ #include "region.h" #include "update.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index bfdd85df49..436f6f56da 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -15,15 +15,14 @@ Contributing author: Andres Jaramillo-Botero (Caltech) ------------------------------------------------------------------------- */ -#include - #include "fix_nve_eff.h" + #include "atom.h" -#include "force.h" -#include "update.h" -#include "respa.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" +#include "respa.h" +#include "update.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp index f5358b5db1..1748530fba 100644 --- a/src/USER-EFF/fix_nvt_eff.cpp +++ b/src/USER-EFF/fix_nvt_eff.cpp @@ -17,8 +17,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index 67ab3522ad..f8cb2a3d91 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -17,20 +17,21 @@ #include "pair_meamc.h" -#include - -#include "meam.h" #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" +#include "force.h" +#include "meam.h" +#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" -#include "memory.h" -#include "error.h" +#include "neighbor.h" #include "potential_file_reader.h" #include "tokenizer.h" +#include +#include + using namespace LAMMPS_NS; #define MAXLINE 1024 diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index de07d813b4..7672612c19 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -22,8 +22,8 @@ PairStyle(meam,PairMEAMC) #define LMP_PAIR_MEAMC_H #include "pair.h" + #include -#include namespace LAMMPS_NS { diff --git a/src/USER-MESODPD/atom_vec_edpd.cpp b/src/USER-MESODPD/atom_vec_edpd.cpp index ddeabd54db..4880b1303c 100644 --- a/src/USER-MESODPD/atom_vec_edpd.cpp +++ b/src/USER-MESODPD/atom_vec_edpd.cpp @@ -15,7 +15,6 @@ #include "atom.h" #include "error.h" -#include "modify.h" #include "update.h" #include diff --git a/src/USER-MESODPD/pair_edpd.cpp b/src/USER-MESODPD/pair_edpd.cpp index 04307429b4..147e5c322f 100644 --- a/src/USER-MESODPD/pair_edpd.cpp +++ b/src/USER-MESODPD/pair_edpd.cpp @@ -18,20 +18,20 @@ #include "pair_edpd.h" +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_mars.h" +#include "update.h" + #include #include #include -#include "atom.h" -#include "comm.h" -#include "update.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "random_mars.h" -#include "citeme.h" -#include "memory.h" -#include "error.h" - using namespace LAMMPS_NS; @@ -275,11 +275,9 @@ void PairEDPD::settings(int narg, char **arg) // initialize Marsaglia RNG with processor-unique seed - if (seed <= 0) { - struct timespec time; - clock_gettime( CLOCK_REALTIME, &time ); - seed = time.tv_nsec; // if seed is non-positive, get the current time as the seed - } + if (seed <= 0) + error->all(FLERR,"Invalid random number seed"); + delete random; random = new RanMars(lmp,(seed + comm->me) % 900000000); randomT = new RanMars(lmp,(2*seed + comm->me) % 900000000); diff --git a/src/USER-MISC/angle_gaussian.cpp b/src/USER-MISC/angle_gaussian.cpp index 639d753afa..b8bd68bd02 100644 --- a/src/USER-MISC/angle_gaussian.cpp +++ b/src/USER-MISC/angle_gaussian.cpp @@ -13,16 +13,17 @@ #include "angle_gaussian.h" -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index ac073d4cbc..12ccd84533 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -19,7 +19,6 @@ #include "error.h" #include "math_eigen.h" -#include "math_extra.h" #include "math_special.h" #include "modify.h" #include "update.h" diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index e66173d704..2adfa4d2c9 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -19,7 +19,6 @@ #include "error.h" #include "math_eigen.h" -#include "math_extra.h" #include "math_special.h" #include "memory.h" #include "modify.h" diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp index 98f699491f..c3144c084c 100644 --- a/src/USER-MISC/compute_pressure_grem.cpp +++ b/src/USER-MISC/compute_pressure_grem.cpp @@ -21,8 +21,6 @@ #include "kspace.h" #include "error.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 02e6d3e5da..eb90fd2dc4 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -29,7 +29,6 @@ #include "update.h" #include -#include #include // IWYU pragma: keep #include // IWYU pragma: keep diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp index 59f2560e0b..4bcc15933f 100644 --- a/src/USER-MISC/fix_addtorque.cpp +++ b/src/USER-MISC/fix_addtorque.cpp @@ -28,8 +28,6 @@ #include "update.h" #include "variable.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index b36984f3df..b3dbfb3337 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -20,18 +20,13 @@ #include "atom.h" #include "citeme.h" -#include "compute.h" -#include "domain.h" #include "error.h" #include "force.h" #include "math_special.h" -#include "modify.h" -#include "region.h" #include "respa.h" #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp index ef6c390f95..6426eee5cc 100644 --- a/src/USER-MISC/fix_nvk.cpp +++ b/src/USER-MISC/fix_nvk.cpp @@ -17,14 +17,14 @@ #include "fix_nvk.h" -#include -#include #include "atom.h" -#include "force.h" -#include "update.h" -#include "respa.h" #include "error.h" +#include "force.h" #include "math_extra.h" +#include "respa.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp index 56da3cd6a1..ef68294fde 100644 --- a/src/USER-MISC/fix_orient_eco.cpp +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -32,7 +32,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp index 18e1ed195f..54c6a0a9aa 100644 --- a/src/USER-MISC/fix_rhok.cpp +++ b/src/USER-MISC/fix_rhok.cpp @@ -24,7 +24,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp index 8a79b73034..84514526b1 100644 --- a/src/USER-MISC/fix_wall_region_ees.cpp +++ b/src/USER-MISC/fix_wall_region_ees.cpp @@ -27,7 +27,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp index d421049cec..451b3f1e49 100644 --- a/src/USER-MISC/pair_wf_cut.cpp +++ b/src/USER-MISC/pair_wf_cut.cpp @@ -25,8 +25,6 @@ #include "memory.h" #include "neigh_list.h" -#include -#include #include using namespace LAMMPS_NS; diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/USER-OMP/fix_nvt_asphere_omp.cpp index c8db9cc98d..2ed5632fad 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_asphere_omp.cpp @@ -11,11 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include #include "fix_nvt_asphere_omp.h" + +#include "error.h" #include "group.h" #include "modify.h" -#include "error.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/USER-OMP/fix_nvt_omp.cpp index 240825b2c6..6dc59b2db6 100644 --- a/src/USER-OMP/fix_nvt_omp.cpp +++ b/src/USER-OMP/fix_nvt_omp.cpp @@ -17,8 +17,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index 6844729e92..17b932baf0 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -17,19 +17,19 @@ #include "fix_qeq_comb_omp.h" -#include -#include -#include "pair_comb.h" #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "group.h" #include "memory.h" -#include "error.h" #include "neigh_list.h" +#include "pair_comb.h" #include "respa.h" #include "update.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index 9a08cd284c..1637805081 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_full_bin_atomonly_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; 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 816ebcb693..2e4ab6509a 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp @@ -11,14 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_bin_atomonly_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" #include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index 43b5e7e822..caea9e13d7 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_bin_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index 600348ca73..188e936cc4 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_bin_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp index 88a72c4594..d0c6841c3e 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_bin_newton_tri_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp index 1e9b9369bd..a8d187d958 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_multi_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp index 0bf79ff77d..61031c553b 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_multi_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp index 96b57cc7c6..8acfc0e3bc 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_multi_newton_tri_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index 758eae2bd9..452a17fafe 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -11,15 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_nsq_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" +#include "error.h" #include "group.h" #include "my_page.h" -#include "error.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index 6f9a3fbbaa..e63c564a0e 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -11,15 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_nsq_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" +#include "error.h" #include "group.h" #include "my_page.h" -#include "error.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index 088e490384..378859beff 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp @@ -11,13 +11,14 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_halffull_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" -#include "atom_vec.h" -#include "my_page.h" + #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index 6ec75d2428..c9852b526f 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/src/USER-OMP/npair_halffull_newton_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_halffull_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 8f255ee1ba..9da74e36b1 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -20,6 +20,8 @@ #include "neigh_list.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 454a387982..28d64ca19f 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -16,12 +16,12 @@ #include "atom.h" #include "comm.h" -#include "force.h" #include "math_extra.h" #include "neigh_list.h" -#include "neighbor.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index c12e3b9859..55bb7791a4 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -16,13 +16,13 @@ #include "atom.h" #include "comm.h" -#include "force.h" #include "math_extra.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index 2e433a12ee..c0fef02a23 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -17,14 +17,15 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_zbl_omp.h" -#include "update.h" + #include "comm.h" -#include "memory.h" #include "error.h" -#include "tokenizer.h" -#include "potential_file_reader.h" #include "math_const.h" #include "math_special.h" +#include "memory.h" +#include "potential_file_reader.h" +#include "tokenizer.h" +#include "update.h" #include #include diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index 23d7235578..daac740dbf 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -16,10 +16,8 @@ #include "atom.h" #include "comm.h" -#include "force.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" #include "suffix.h" #include "omp_compat.h" diff --git a/src/USER-PACE/pair_pace.cpp b/src/USER-PACE/pair_pace.cpp index d6eda0f511..cfa98cea54 100644 --- a/src/USER-PACE/pair_pace.cpp +++ b/src/USER-PACE/pair_pace.cpp @@ -40,7 +40,6 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #include "neighbor.h" #include "update.h" -#include #include #include "ace_evaluator.h" diff --git a/src/USER-PTM/ptm_constants.cpp b/src/USER-PTM/ptm_constants.cpp index 82bead2101..47d6d010f0 100644 --- a/src/USER-PTM/ptm_constants.cpp +++ b/src/USER-PTM/ptm_constants.cpp @@ -8,7 +8,6 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI */ #include "ptm_constants.h" -#include const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE}; diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp index e9d32b5684..4c9c469bda 100644 --- a/src/USER-SMD/fix_smd_wall_surface.cpp +++ b/src/USER-SMD/fix_smd_wall_surface.cpp @@ -22,7 +22,6 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "memory.h" #include #include diff --git a/src/atom.cpp b/src/atom.cpp index ecb82993ce..70ed5a3836 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -34,6 +34,7 @@ #include "library.h" #include +#include #include #ifdef LMP_USER_INTEL diff --git a/src/atom_vec.h b/src/atom_vec.h index ea2253d0c3..a1bd8fd812 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -15,6 +15,7 @@ #define LMP_ATOM_VEC_H #include "pointers.h" // IWYU pragma: export +#include namespace LAMMPS_NS { diff --git a/tools/lammps-shell/lammps-shell.cpp b/tools/lammps-shell/lammps-shell.cpp index 6c8873093f..699062059a 100644 --- a/tools/lammps-shell/lammps-shell.cpp +++ b/tools/lammps-shell/lammps-shell.cpp @@ -11,7 +11,6 @@ #include #include #include -#include #include #include #include @@ -352,7 +351,7 @@ static char *plugin_generator(const char *text, int state) { const char *subcmd[] = {"load", "unload", "list", "clear", NULL}; const char *sub; - static std::size_t idx, len; + static std::size_t idx=0, len; if (!state) idx = 0; len = strlen(text); @@ -368,7 +367,7 @@ static char *plugin_style_generator(const char *text, int state) { const char *styles[] = {"pair", "fix", "command", NULL}; const char *s; - static std::size_t idx, len; + static std::size_t idx=0, len; if (!state) idx = 0; len = strlen(text); while ((s = styles[idx]) != NULL) { @@ -384,10 +383,10 @@ static char *plugin_name_generator(const char *text, int state) auto words = utils::split_words(text); if (words.size() < 4) return nullptr; - static std::size_t idx, len; + static std::size_t idx, len, nmax; if (!state) idx = 0; len = words[3].size(); - int nmax = lammps_plugin_count(); + nmax = lammps_plugin_count(); while (idx < nmax) { char style[buflen], name[buflen];