diff --git a/src/APIP/atom_vec_apip.cpp b/src/APIP/atom_vec_apip.cpp index f5e114deaa..d1031d8d93 100644 --- a/src/APIP/atom_vec_apip.cpp +++ b/src/APIP/atom_vec_apip.cpp @@ -25,9 +25,6 @@ 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; - int *apip_lambda_required; atom->apip_lambda_flag = 1; atom->apip_lambda_input_flag = 1; atom->apip_lambda_input_ta_flag = 1; diff --git a/src/APIP/fix_atom_weight_apip.cpp b/src/APIP/fix_atom_weight_apip.cpp index e06f983bfe..b42297e567 100644 --- a/src/APIP/fix_atom_weight_apip.cpp +++ b/src/APIP/fix_atom_weight_apip.cpp @@ -32,10 +32,9 @@ using namespace LAMMPS_NS; using namespace FixConst; FixAtomWeightAPIP::FixAtomWeightAPIP(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), fixstore(nullptr), time_simple_extract_name(nullptr), - time_complex_extract_name(nullptr), time_lambda_extract_name(nullptr), - time_group_extract_name(nullptr), time_group_name(nullptr), fix_lambda(nullptr), - ap_timer(nullptr) + Fix(lmp, narg, arg), time_simple_extract_name(nullptr), time_complex_extract_name(nullptr), + time_group_extract_name(nullptr), time_lambda_extract_name(nullptr), time_group_name(nullptr), + fixstore(nullptr), ap_timer(nullptr), fix_lambda(nullptr) { if (narg < 9) error->all(FLERR, "Illegal fix balance command"); @@ -119,8 +118,6 @@ FixAtomWeightAPIP::FixAtomWeightAPIP(LAMMPS *lmp, int narg, char **arg) : } int useless_dim = -1; - void *extracted_ptr = nullptr; - if (time_simple_extract_name) { if (force->pair->extract(time_simple_extract_name, useless_dim) == nullptr) error->all(FLERR, "atom_weight/apip: simple time cannot be extracted with {} from {}", diff --git a/src/APIP/fix_lambda_apip.cpp b/src/APIP/fix_lambda_apip.cpp index 746930f77d..bdb8f8a0f7 100644 --- a/src/APIP/fix_lambda_apip.cpp +++ b/src/APIP/fix_lambda_apip.cpp @@ -46,9 +46,9 @@ static const char cite_fix_lambda_c[] = /* ---------------------------------------------------------------------- */ FixLambdaAPIP::FixLambdaAPIP(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), peratom_stats(nullptr), group_name_simple(nullptr), - group_name_complex(nullptr), group_name_ignore_lambda_input(nullptr), fixstore(nullptr), - fixstore2(nullptr), pair_lambda_input(nullptr), pair_lambda_zone(nullptr) + Fix(lmp, narg, arg), pair_lambda_input(nullptr), pair_lambda_zone(nullptr), fixstore(nullptr), + fixstore2(nullptr), group_name_simple(nullptr), group_name_complex(nullptr), + group_name_ignore_lambda_input(nullptr), peratom_stats(nullptr) { if (lmp->citeme) lmp->citeme->add(cite_fix_lambda_c); @@ -190,12 +190,14 @@ FixLambdaAPIP::FixLambdaAPIP(LAMMPS *lmp, int narg, char **arg) : int FixLambdaAPIP::modify_param(int narg, char **arg) { + if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify lambda/apip", error); + cut_lo = utils::numeric(FLERR, arg[0], false, lmp); cut_hi = utils::numeric(FLERR, arg[1], false, lmp); cut_hi_sq = cut_hi * cut_hi; cut_width = cut_hi - cut_lo; - if (cut_lo < 0 || cut_hi < cut_lo) error->all(FLERR, "fix lambda: Illegal cutoff values"); + if (cut_lo < 0 || cut_hi < cut_lo) error->all(FLERR, "fix lambda/apip: Illegal cutoff values"); if (force->pair->cutforce < cut_hi) error->all(FLERR, "fix lambda: cutoff of potential smaller than cutoff of switching region"); @@ -538,21 +540,20 @@ void FixLambdaAPIP::update_lambda_history() if (invoked_history2_update == update->ntimestep) return; invoked_history2_update = update->ntimestep; - double *lambda_input_ta, **lambda_history, **lambda_input_history; + double *lambda_input_ta, **lambda_history; int *mask; int nlocal; lambda_input_ta = atom->apip_lambda_input_ta; mask = atom->mask; lambda_history = fixstore2->astore; - lambda_input_history = fixstore->astore; nlocal = atom->nlocal; // update stats about written values + history2_last = (history2_last + 1) % history2_length; history2_used = std::min(history2_used + 1, history2_length); - int tmp = 0; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; @@ -617,15 +618,13 @@ void FixLambdaAPIP::get_lambda_average() void FixLambdaAPIP::calculate_lambda_input_ta() { int i, nlocal; - int *mask; double *lambda_input_ta = atom->apip_lambda_input_ta; nlocal = atom->nlocal; - mask = atom->mask; // store time averaged lambda_input for own atoms double **lambda_input_history = fixstore->astore; - for (i = 0; i < nlocal; i++) { lambda_input_ta[i] = lambda_input_history[i][history_length + 1]; } + for (i = 0; i < nlocal; i++) lambda_input_ta[i] = lambda_input_history[i][history_length + 1]; } /* ---------------------------------------------------------------------- @@ -740,9 +739,7 @@ void FixLambdaAPIP::write_restart(FILE *fp) void FixLambdaAPIP::restart(char *buf) { - int timesteps_since_invoked_history_update, history_length_br, - timesteps_since_invoked_history2_update, history2_length_br; - bigint next_file_write_calculated; + int history_length_br, history2_length_br; int n = 0; auto list = (double *) buf; diff --git a/src/APIP/fix_lambda_thermostat_apip.cpp b/src/APIP/fix_lambda_thermostat_apip.cpp index 14f94fa509..209f4969bb 100644 --- a/src/APIP/fix_lambda_thermostat_apip.cpp +++ b/src/APIP/fix_lambda_thermostat_apip.cpp @@ -405,15 +405,11 @@ void FixLambdaThermostatAPIP::calculate_energy_change() void FixLambdaThermostatAPIP::apply_thermostat() { - double xtmp, ytmp, ztmp, delx, dely, delz, delvx, delvy, delvz, r, dotvu, masstmp, massj, muij, - delv, delv_m, epsilon, epsilonsq, deltaK, rinv; + double xtmp, ytmp, ztmp, masstmp, massj; double m_cm, v_cm[3], beta_rescaling, k_rel, v_rel[3], radicand; int i, ii, inum, *ilist; int j, jj, jnum, *jlist; - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double **x = atom->x; double **v = atom->v; double *rmass = atom->rmass; @@ -421,8 +417,6 @@ void FixLambdaThermostatAPIP::apply_thermostat() int *type = atom->type; int *mask = atom->mask; - double *e_simple = atom->apip_e_fast; - double *e_complex = atom->apip_e_precise; double *lambda_const = atom->apip_lambda_const; double *lambda = atom->apip_lambda; @@ -465,7 +459,6 @@ void FixLambdaThermostatAPIP::apply_thermostat() "particles in neighbour list particle: {} {} {} groupbit {}\n", xtmp, ytmp, ztmp, mask[i] & groupbit); - int i_collisions = 0; double e_remain = energy_change_atom[i]; // copy ngh list diff --git a/src/APIP/pair_eam_apip.cpp b/src/APIP/pair_eam_apip.cpp index 35c5f3769c..5cdc618f48 100644 --- a/src/APIP/pair_eam_apip.cpp +++ b/src/APIP/pair_eam_apip.cpp @@ -143,7 +143,7 @@ void PairEAMAPIP::compute(int eflag, int vflag) int n_non_complex = 0; int i, j, ii, jj, m, inum, jnum, itype, jtype; - double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, lambda_ij, fpair_cl; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, fpair_cl; double rsq, r, p, rhoip, rhojp, z2, z2p, recip, phip, psip, phi, psip_cl; double *coeff; int *ilist, *jlist, *numneigh, **firstneigh; @@ -181,7 +181,6 @@ void PairEAMAPIP::compute(int eflag, int vflag) } int *type = atom->type; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; int newton_pair = force->newton_pair; inum = list->inum; diff --git a/src/APIP/pair_lambda_input_csp_apip.cpp b/src/APIP/pair_lambda_input_csp_apip.cpp index 5f921148b3..6397975393 100644 --- a/src/APIP/pair_lambda_input_csp_apip.cpp +++ b/src/APIP/pair_lambda_input_csp_apip.cpp @@ -265,7 +265,7 @@ void PairLambdaInputCSPAPIP::select(int k, int n, double *arr) void PairLambdaInputCSPAPIP::select2(int k, int n, double *arr, int *iarr) { - int i, ir, j, l, mid, ia, itmp; + int i, ir, j, l, mid, ia; double a; arr--; diff --git a/src/APIP/pair_lambda_zone_apip.cpp b/src/APIP/pair_lambda_zone_apip.cpp index 5473f00396..2a002ede04 100644 --- a/src/APIP/pair_lambda_zone_apip.cpp +++ b/src/APIP/pair_lambda_zone_apip.cpp @@ -28,8 +28,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLambdaZoneAPIP::PairLambdaZoneAPIP(LAMMPS *lmp) : - Pair(lmp), lambda_ta(nullptr), cut(nullptr) +PairLambdaZoneAPIP::PairLambdaZoneAPIP(LAMMPS *lmp) : Pair(lmp), cut(nullptr), lambda_ta(nullptr) { // set defaults @@ -140,7 +139,7 @@ void PairLambdaZoneAPIP::init_style() error->all(FLERR, "pair_lambda_zone requires an atom style with lambda_input_ta"); // find fix lambda/apip - class Fix * fix_lambda = nullptr; + class Fix *fix_lambda = nullptr; int count = 0; for (int i = 0; i < modify->nfix; i++) { if (strcmp(modify->fix[i]->style, "lambda/apip") == 0) { @@ -186,7 +185,7 @@ void PairLambdaZoneAPIP::calculate_lambda() double xtmp, ytmp, ztmp, delx, dely, delz, lambda_tmp, rsq, lambda_new; double **x, *lambda_input_ta; - int allnum, ii, i, nlocal, nall, jnum, j, jj, loop_iterations; + int allnum, ii, i, nlocal, jnum, j, jj, loop_iterations; int *ilist, *mask, *jlist, *numneigh, **firstneigh; mask = atom->mask; @@ -194,7 +193,6 @@ void PairLambdaZoneAPIP::calculate_lambda() lambda_input_ta = atom->apip_lambda_input_ta; nlocal = atom->nlocal; - nall = nlocal + atom->nghost; if (nlocal > nmax_ta) { memory->destroy(lambda_ta);