diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h index 5992df2289..08689a5adc 100644 --- a/src/ELECTRODE/electrode_math.h +++ b/src/ELECTRODE/electrode_math.h @@ -18,6 +18,7 @@ #ifndef LMP_ELECTRODE_MATH_H #define LMP_ELECTRODE_MATH_H +#include "math.h" #include "math_const.h" namespace LAMMPS_NS { diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index dbb508a033..33632f9099 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -377,6 +377,30 @@ void FixElectrodeConp::init() if (strncmp(modify->fix[i]->style, "electrode", 9) == 0) count++; if (count > 1) error->all(FLERR, "More than one fix electrode"); + // make sure electrode atoms are not integrated if a matrix is used for electrode-electrode interaction + int const nlocal = atom->nlocal; + int *mask = atom->mask; + Fix **fix = modify->fix; + if (matrix_algo) { + std::vector integrate_ids = std::vector(); + for (int i = 0; i < modify->nfix; i++) { + if (fix[i]->time_integrate == 0) continue; + int electrode_mover = 0; + int fix_groupbit = fix[i]->groupbit; + for (int j = 0; j < nlocal; j++) + if ((mask[j] & fix_groupbit) && (mask[j] & groupbit)) electrode_mover = 1; + MPI_Allreduce(MPI_IN_PLACE, &electrode_mover, 1, MPI_INT, MPI_SUM, world); + if (electrode_mover && comm->me == 0) integrate_ids.push_back(fix[i]->id); + } + if (comm->me == 0) + for (char *fix_id : integrate_ids) + error->warning( + FLERR, + "Electrode atoms are integrated by fix {}, but fix electrode is using a matrix method. For " + "mobile electrodes use the conjugate gradient algorithm without matrix ('algo cg').", + fix_id); + } + // check for package intel if (etypes_neighlists) request_etypes_neighlists(); @@ -863,7 +887,7 @@ void FixElectrodeConp::update_charges() update_time += MPI_Wtime() - start; } -std::vector FixElectrodeConp::ele_ele_interaction(const std::vector& q_local) +std::vector FixElectrodeConp::ele_ele_interaction(const std::vector &q_local) { assert(q_local.size() == nlocalele); assert(algo == Algo::CG || algo == Algo::MATRIX_CG); diff --git a/unittest/force-styles/tests/in.conp b/unittest/force-styles/tests/in.conp index 92d2f63cd1..08673ec20b 100644 --- a/unittest/force-styles/tests/in.conp +++ b/unittest/force-styles/tests/in.conp @@ -22,3 +22,4 @@ angle_coeff * group bot type 1 group top type 2 +group ele type 1 2 diff --git a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml index 73fb252226..9a09a933a4 100644 --- a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml +++ b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 23 Jun 2022 +lammps_version: 3 Nov 2022 tags: generated -date_generated: Wed Sep 21 13:52:53 2022 +date_generated: Fri Dec 16 10:49:39 2022 epsilon: 1e-12 skip_tests: gpu kokkos_omp omp prerequisites: ! | @@ -17,6 +17,7 @@ post_commands: ! | kspace_modify gewald 0.23118 kspace_modify slab ew2d fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on + fix fxforce ele setforce 0 0 0 input_file: in.conp pair_style: coul/long 15.0 pair_coeff: ! | @@ -40,85 +41,85 @@ init_forces: ! |2 10 -3.3526564930579039e-02 -2.3802275431282884e-03 -1.5617801011657175e+00 11 -5.1236396351794389e-02 -4.9531100598979201e-04 -1.5779995894034005e+00 12 -3.3740693032952060e-02 -1.0210406243572182e-03 -1.5630986537874150e+00 - 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