diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp index 06fa240201..d139307829 100644 --- a/src/ELECTRODE/boundary_correction.cpp +++ b/src/ELECTRODE/boundary_correction.cpp @@ -69,7 +69,7 @@ std::vector BoundaryCorrection::gather_jmat(bigint *imat) std::vector jmat = std::vector(ngroup); std::vector recvcounts = gather_recvcounts(ngrouplocal); std::vector displs = gather_displs(recvcounts); - MPI_Allgatherv(jmat_local.data(), ngrouplocal, MPI_LMP_BIGINT, jmat.data(), - recvcounts.data(), displs.data(), MPI_LMP_BIGINT, world); + MPI_Allgatherv(jmat_local.data(), ngrouplocal, MPI_LMP_BIGINT, jmat.data(), recvcounts.data(), + displs.data(), MPI_LMP_BIGINT, world); return jmat; } diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h index 615e1d4343..9a8a620165 100644 --- a/src/ELECTRODE/boundary_correction.h +++ b/src/ELECTRODE/boundary_correction.h @@ -25,9 +25,9 @@ namespace LAMMPS_NS { class BoundaryCorrection : protected Pointers { public: BoundaryCorrection(LAMMPS *); - virtual void vector_corr(double *, int, int, bool){}; - virtual void matrix_corr(bigint *, double **){}; - virtual void compute_corr(double, int, int, double &, double *){}; + virtual void vector_corr(double *, int, int, bool) {}; + virtual void matrix_corr(bigint *, double **) {}; + virtual void compute_corr(double, int, int, double &, double *) {}; protected: double get_volume(); diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index 8ac5282a31..78b5309815 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -1049,8 +1049,8 @@ void EwaldElectrode::compute_matrix(bigint *imat, double **matrix, bool /* timer MPI_Allgather(&ngrouplocal, 1, MPI_INT, recvcounts, 1, MPI_INT, world); displs[0] = 0; for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; - MPI_Allgatherv(jmat_local, ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs, - MPI_LMP_BIGINT, world); + MPI_Allgatherv(jmat_local, ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs, MPI_LMP_BIGINT, + world); memory->destroy(displs); memory->destroy(recvcounts); diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index ca76274c7f..bff5f0789d 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -72,7 +72,7 @@ class FixElectrodeConp : public Fix { enum class Algo { MATRIX_INV, MATRIX_CG, CG }; enum class VarStyle { CONST, EQUAL, UNSET }; virtual void update_psi(); - virtual void pre_update(){}; + virtual void pre_update() {}; virtual void recompute_potential(std::vector, std::vector){}; virtual std::vector constraint_projection(std::vector); virtual std::vector constraint_correction(std::vector); diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp index 71809c4d0f..942e73a303 100644 --- a/src/ELECTRODE/slab_2d.cpp +++ b/src/ELECTRODE/slab_2d.cpp @@ -32,7 +32,7 @@ using namespace MathConst; Slab-geometry correction term (k=0) of EW2D. See Hu, JCTC 10:12 (2014) pp. 5254-5264 or metalwalls ewald and parallelization documentation. ------------------------------------------------------------------------- */ -Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){}; +Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp) {}; void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy, double *eatom) @@ -50,10 +50,10 @@ void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, dou std::vector q_all = std::vector(natoms); std::vector recvcounts = gather_recvcounts(nlocal); std::vector displs = gather_displs(recvcounts); - MPI_Allgatherv(q, nlocal, MPI_DOUBLE, q_all.data(), recvcounts.data(), displs.data(), + MPI_Allgatherv(q, nlocal, MPI_DOUBLE, q_all.data(), recvcounts.data(), displs.data(), MPI_DOUBLE, + world); + MPI_Allgatherv(z.data(), nlocal, MPI_DOUBLE, z_all.data(), recvcounts.data(), displs.data(), MPI_DOUBLE, world); - MPI_Allgatherv(z.data(), nlocal, MPI_DOUBLE, z_all.data(), recvcounts.data(), - displs.data(), MPI_DOUBLE, world); const double g_ewald_inv = 1.0 / g_ewald; double const scale = 1.0; @@ -106,10 +106,10 @@ void Slab2d::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool std::vector q_all = std::vector(n_electrolyte); std::vector recvcounts = gather_recvcounts(n_electrolyte_local); std::vector displs = gather_displs(recvcounts); - MPI_Allgatherv(z_local.data(), n_electrolyte_local, MPI_DOUBLE, z_all.data(), - recvcounts.data(), displs.data(), MPI_DOUBLE, world); - MPI_Allgatherv(q_local.data(), n_electrolyte_local, MPI_DOUBLE, q_all.data(), - recvcounts.data(), displs.data(), MPI_DOUBLE, world); + MPI_Allgatherv(z_local.data(), n_electrolyte_local, MPI_DOUBLE, z_all.data(), recvcounts.data(), + displs.data(), MPI_DOUBLE, world); + MPI_Allgatherv(q_local.data(), n_electrolyte_local, MPI_DOUBLE, q_all.data(), recvcounts.data(), + displs.data(), MPI_DOUBLE, world); double const g_ewald = force->kspace->g_ewald; double const area = domain->xprd * domain->yprd; double const prefac = 2 * MY_PIS / area; @@ -152,8 +152,8 @@ void Slab2d::matrix_corr(bigint *imat, double **matrix) std::vector recvcounts = gather_recvcounts(ngrouplocal); std::vector displs = gather_displs(recvcounts); std::vector nprd_all = std::vector(ngroup); - MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(), - recvcounts.data(), displs.data(), MPI_DOUBLE, world); + MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(), recvcounts.data(), + displs.data(), MPI_DOUBLE, world); double const g_ewald = force->kspace->g_ewald; const double g_ewald_inv = 1.0 / g_ewald; diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp index 5ea151c0e8..de250715fd 100644 --- a/src/ELECTRODE/slab_dipole.cpp +++ b/src/ELECTRODE/slab_dipole.cpp @@ -38,7 +38,7 @@ static constexpr double SMALL = 0.00001; extended to non-neutral systems (J. Chem. Phys. 131, 094107). ------------------------------------------------------------------------- */ -SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){}; +SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp) {}; void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, double &energy, double *eatom) @@ -131,8 +131,8 @@ void SlabDipole::matrix_corr(bigint *imat, double **matrix) std::vector recvcounts = gather_recvcounts(ngrouplocal); std::vector displs = gather_displs(recvcounts); std::vector nprd_all = std::vector(ngroup); - MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(), - recvcounts.data(), displs.data(), MPI_DOUBLE, world); + MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(), recvcounts.data(), + displs.data(), MPI_DOUBLE, world); std::vector jmat = gather_jmat(imat); const double prefac = MY_4PI / volume; diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp index ea26b2f4b5..b5fa0b97fb 100644 --- a/src/ELECTRODE/wire_dipole.cpp +++ b/src/ELECTRODE/wire_dipole.cpp @@ -32,7 +32,7 @@ using namespace MathConst; 704, 101). x and y are non-periodic. ------------------------------------------------------------------------- */ -WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){}; +WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp) {}; void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy, double *eatom) @@ -142,10 +142,10 @@ void WireDipole::matrix_corr(bigint *imat, double **matrix) std::vector displs = gather_displs(recvcounts); std::vector xprd_all = std::vector(ngroup); std::vector yprd_all = std::vector(ngroup); - MPI_Allgatherv(xprd_local.data(), ngrouplocal, MPI_DOUBLE, xprd_all.data(), - recvcounts.data(), displs.data(), MPI_DOUBLE, world); - MPI_Allgatherv(yprd_local.data(), ngrouplocal, MPI_DOUBLE, yprd_all.data(), - recvcounts.data(), displs.data(), MPI_DOUBLE, world); + MPI_Allgatherv(xprd_local.data(), ngrouplocal, MPI_DOUBLE, xprd_all.data(), recvcounts.data(), + displs.data(), MPI_DOUBLE, world); + MPI_Allgatherv(yprd_local.data(), ngrouplocal, MPI_DOUBLE, yprd_all.data(), recvcounts.data(), + displs.data(), MPI_DOUBLE, world); std::vector jmat = gather_jmat(imat); const double prefac = MY_2PI / volume;