diff --git a/src/APIP/atom_vec_apip.cpp b/src/APIP/atom_vec_apip.cpp index 3d7dbf5a52..f5e114deaa 100644 --- a/src/APIP/atom_vec_apip.cpp +++ b/src/APIP/atom_vec_apip.cpp @@ -25,8 +25,8 @@ AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp) mass_type = PER_TYPE; forceclearflag = 1; - double *apip_lambda, *apip_lambda_input, *apip_lambda_input_ta, *apip_lambda_const, *apip_e_fast, *apip_e_precise, - **apip_f_const_lambda, **apip_f_dyn_lambda; + double *apip_lambda, *apip_lambda_input, *apip_lambda_input_ta, *apip_lambda_const, *apip_e_fast, + *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda; int *apip_lambda_required; atom->apip_lambda_flag = 1; atom->apip_lambda_input_flag = 1; @@ -44,17 +44,23 @@ AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp) // except: fields_data_atom & fields_data_vel must match data file // The full list of fields is in atom_vec.cpp - fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", "apip_lambda_const"}; - fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", "apip_lambda_const"}; + fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; fields_comm_vel = {}; - fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", "apip_lambda_const"}; + fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; fields_border_vel = {}; - fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", "apip_lambda_const"}; - fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", "apip_lambda_const"}; + fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const"}; fields_create = {}; fields_grow = { - "apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", "apip_lambda_const", - "apip_e_fast", "apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory + "apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const", "apip_e_fast", + "apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory fields_reverse = {"apip_f_const_lambda", "apip_f_dyn_lambda"}; // communication of force after calculation fields_data_atom = {"id", "type", "x"}; diff --git a/src/APIP/atom_vec_apip.h b/src/APIP/atom_vec_apip.h index 3c58e69860..948165a4ac 100644 --- a/src/APIP/atom_vec_apip.h +++ b/src/APIP/atom_vec_apip.h @@ -34,8 +34,8 @@ class AtomVecApip : public AtomVec { void data_atom_post(int) override; protected: - double *apip_lambda, *apip_lambda_input, *apip_lambda_const, *apip_lambda_input_ta, *apip_e_fast, *apip_e_precise, - **apip_f_const_lambda, **apip_f_dyn_lambda; + double *apip_lambda, *apip_lambda_input, *apip_lambda_const, *apip_lambda_input_ta, *apip_e_fast, + *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda; int *apip_lambda_required; }; diff --git a/src/APIP/fix_lambda_apip.cpp b/src/APIP/fix_lambda_apip.cpp index 8773a878a1..746930f77d 100644 --- a/src/APIP/fix_lambda_apip.cpp +++ b/src/APIP/fix_lambda_apip.cpp @@ -154,7 +154,9 @@ FixLambdaAPIP::FixLambdaAPIP(LAMMPS *lmp, int narg, char **arg) : if (!atom->apip_lambda_const_flag) { error->all(FLERR, "fix lambda requires atomic style with lambda_const."); } - if (!atom->apip_lambda_flag) { error->all(FLERR, "fix lambda requires atomic style with lambda."); } + if (!atom->apip_lambda_flag) { + error->all(FLERR, "fix lambda requires atomic style with lambda."); + } if (!atom->apip_lambda_input_flag) { error->all(FLERR, "fix lambda requires atomic style with lambda_input."); } @@ -243,9 +245,9 @@ void FixLambdaAPIP::init() // warn if there is no fix lambda_thermostat/apip if (comm->me == 0 && modify->get_fix_by_style("lambda_thermostat/apip").size() == 0) - error->warning( - FLERR, - "The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used."); + error->warning(FLERR, + "The energy is not conserved when lambda changes as fix lambda_thermostat/apip " + "is not used."); Pair *pair_tmp; // lambda_input diff --git a/src/APIP/fix_lambda_thermostat_apip.cpp b/src/APIP/fix_lambda_thermostat_apip.cpp index 0a0baa3677..14f94fa509 100644 --- a/src/APIP/fix_lambda_thermostat_apip.cpp +++ b/src/APIP/fix_lambda_thermostat_apip.cpp @@ -60,7 +60,8 @@ FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **a for (int iarg = 3; iarg < narg; iarg++) { if (strcmp(arg[iarg], "seed") == 0) { - if (iarg + 1 >= narg) error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument"); + if (iarg + 1 >= narg) + error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument"); seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (seed <= 0) { error->all(FLERR, "fix lambda_thermostat/apip seed <= 0"); } iarg++; @@ -124,7 +125,8 @@ FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **a // zero the array since a variable may access it before first run nmax_stats = atom->nmax; - memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat/apip:peratom_stats"); + memory->create(peratom_stats, nmax_stats, size_peratom_cols, + "lambda_thermostat/apip:peratom_stats"); array_atom = peratom_stats; int nlocal = atom->nlocal; @@ -173,7 +175,8 @@ void FixLambdaThermostatAPIP::init() int counter = 0; for (int i = 0; i < modify->nfix; i++) if (strcmp(modify->fix[i]->style, "lambda_thermostat/apip") == 0) counter++; - if (counter > 1) error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip"); + if (counter > 1) + error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip"); // local neighbor list // create pages if first time or if neighbor pgsize/oneatom has changed @@ -308,7 +311,8 @@ void FixLambdaThermostatAPIP::init_peratom_stats() if (atom->nmax > nmax_stats) { memory->destroy(peratom_stats); nmax_stats = atom->nmax; - memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat/apip:peratom_stats"); + memory->create(peratom_stats, nmax_stats, size_peratom_cols, + "lambda_thermostat/apip:peratom_stats"); array_atom = peratom_stats; } @@ -472,7 +476,8 @@ void FixLambdaThermostatAPIP::apply_thermostat() // rescale velocities relative to centre of mass velocity const int n_ngh = MIN(rescaling_N_neighbours, jnum); if (n_ngh < 2) - error->one(FLERR, "fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}", + error->one(FLERR, + "fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}", jnum); // 1. calculate centre of mass velocity