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improve error messages and remove redundant fmt::format() calls

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This commit is contained in:
Axel Kohlmeyer
2023-03-25 19:00:04 -04:00
parent cfac692012
commit 315d0733f7
1 changed files with 33 additions and 45 deletions
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78
src/ELECTRODE/fix_electrode_conp.cpp
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@ -124,7 +124,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
if ((strcmp(arg[iarg], "couple") == 0)) {
if (iarg + 3 > narg) error->all(FLERR, "Need two arguments after couple keyword");
int id = group->find(arg[++iarg]);
if (id < 0) error->all(FLERR, "Group does not exist");
if (id < 0) error->all(FLERR, "Group {} does not exist", arg[iarg]);
groups.push_back(id);
group_bits.push_back(group->bitmask[id]);
++iarg;
@ -140,7 +140,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
group_psi.push_back(utils::numeric(FLERR, arg[iarg], false, lmp));
}
} else if ((strcmp(arg[iarg], "algo") == 0)) {
if (!default_algo) error->one(FLERR, fmt::format("Algorithm can be set once, only"));
if (!default_algo) error->one(FLERR, "Algorithm can be set only once");
default_algo = false;
if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo command");
char *algo_arg = arg[++iarg];
@ -157,7 +157,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
matrix_algo = false;
cg_algo = true;
} else {
error->all(FLERR, "Invalid argument after algo keyword");
error->all(FLERR, "Unknown algo keyword {}", algo_arg);
}
if (cg_algo) {
if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo *cg command");
@ -175,7 +175,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
write_vec = true;
output_file_vec = arg[++iarg];
} else {
error->all(FLERR, "Illegal fix electrode/conp command with write");
error->all(FLERR, "Illegal fix {} command with write", style);
}
} else if ((strncmp(arg[iarg], "read", 4) == 0)) {
if (iarg + 2 > narg) error->all(FLERR, "Need one argument after read command");
@ -186,12 +186,12 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
read_mat = true;
input_file_mat = arg[++iarg];
} else {
error->all(FLERR, "Illegal fix electrode/conp command with read");
error->all(FLERR, "Illegal fix {} command with read", style);
}
} else if ((strcmp(arg[iarg], "temp") == 0)) {
if (iarg + 4 > narg) error->all(FLERR, "Need three arguments after temp command");
if (strcmp(this->style, "electrode/thermo") != 0)
error->all(FLERR, "temp keyword not available for this electrode fix");
if (!utils::strmatch(style, "electrode/thermo"))
error->all(FLERR, "temp keyword not available for fix {}", style);
thermo_temp = force->boltz / force->qe2f * utils::numeric(FLERR, arg[++iarg], false, lmp);
thermo_time = utils::numeric(FLERR, arg[++iarg], false, lmp);
thermo_init = utils::inumeric(FLERR, arg[++iarg], false, lmp);
@ -203,7 +203,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
} else if ((strcmp(arg[iarg], "ffield") == 0)) {
ffield = utils::logical(FLERR, arg[++iarg], false, lmp);
} else {
error->all(FLERR, "Illegal fix electrode/conp command");
error->all(FLERR, "Unknown keyword {} for fix {} command", arg[iarg], style);
}
iarg++;
}
@ -241,9 +241,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
}
if (read_inv && read_mat) error->all(FLERR, "Cannot read matrix from two files");
if (write_mat && read_inv)
error->all(FLERR,
"Cannot write elastance matrix if reading capacitance matrix "
"from file");
error->all(FLERR, "Cannot write elastance matrix if reading capacitance matrix from file");
num_of_groups = static_cast<int>(groups.size());
size_vector = num_of_groups;
array_flag = !!(algo == Algo::MATRIX_INV);
@ -291,7 +289,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
int FixElectrodeConp::modify_param(int narg, char **arg)
{
if (strcmp(arg[0], "tf") == 0) {
if (narg < 4) error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify tf"));
if (narg < 4) error->all(FLERR, "Incorrect number of arguments for fix_modify {}", style);
tfflag = true;
// read atom type, Thomas-Fermi length, and voronoi volume (reciprocal
// number density)
@ -323,13 +321,12 @@ int FixElectrodeConp::modify_param(int narg, char **arg)
return 4;
} else if (strcmp(arg[0], "timer") == 0) {
if (narg < 2)
error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify timer"));
if (narg < 2) error->all(FLERR, "Incorrect number of arguments for fix_modify {} timer", style);
timer_flag = utils::logical(FLERR, arg[1], false, lmp);
return 2;
} else
error->all(FLERR, "Invalid argument for fix_modify electrode");
error->all(FLERR, "Unknown argument {} for fix_modify {}", arg[0], style);
return 0;
}
@ -351,11 +348,11 @@ int FixElectrodeConp::modify_param(const std::string &param_str)
int FixElectrodeConp::groupnum_from_name(char *groupname)
{
int id = group->find(groupname);
if (id < 0) error->all(FLERR, fmt::format("Group {} does not exist", groupname));
if (id < 0) error->all(FLERR, "Group {} does not exist", groupname);
for (int g = 0; g < num_of_groups; g++) {
if (groups[g] == id) return g;
}
error->all(FLERR, fmt::format("Group {} is not coupled by fix electrode", groupname));
error->all(FLERR, "Group {} is not coupled by fix electrode", groupname);
return -1; // dummy return value
}
@ -445,7 +442,7 @@ void FixElectrodeConp::setup_post_neighbor()
}
MPI_Allreduce(MPI_IN_PLACE, &unset_tf, 1, MPI_INT, MPI_SUM, world);
if (unset_tf)
error->all(FLERR, fmt::format("Thomas-Fermi parameters not set for all types in electrode"));
error->all(FLERR, "Thomas-Fermi parameters not set for all types in fix {}", style);
}
// get equal-style variable ids:
@ -454,11 +451,9 @@ void FixElectrodeConp::setup_post_neighbor()
if (group_psi_var_styles[g] == VarStyle::CONST) continue;
const char *var_name = group_psi_var_names[g].c_str();
int var_id = input->variable->find(var_name);
if (var_id < 0)
error->all(FLERR, fmt::format("Variable '{}' for fix electrode does not exist", var_name));
if (var_id < 0) error->all(FLERR, "Variable '{}' for fix {} does not exist", var_name, style);
if (!input->variable->equalstyle(var_id))
error->all(FLERR,
fmt::format("Variable '{}' for fix electrode is not equal-style", var_name));
error->all(FLERR, "Variable '{}' for fix {} is not equal-style", var_name, style);
group_psi_var_ids[g] = var_id;
}
@ -508,9 +503,8 @@ void FixElectrodeConp::setup_post_neighbor()
if (comm->me == 0 && write_mat) {
auto f_mat = fopen(output_file_mat.c_str(), "w");
if (f_mat == nullptr)
error->one(FLERR,
fmt::format("Cannot open elastance matrix file {}: {}", output_file_mat,
utils::getsyserror()));
error->one(FLERR, "Cannot open elastance matrix file {}: {}", output_file_mat,
utils::getsyserror());
write_to_file(f_mat, taglist_bygroup, order_matrix(group_idx, elastance));
fclose(f_mat);
}
@ -534,8 +528,7 @@ void FixElectrodeConp::setup_post_neighbor()
compute_macro_matrices();
MPI_Barrier(world);
if (timer_flag && (comm->me == 0))
utils::logmesg(
lmp, fmt::format("SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start));
utils::logmesg(lmp, "SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start);
}
}
// initial charges and b vector
@ -550,11 +543,9 @@ void FixElectrodeConp::setup_post_neighbor()
if (comm->me == 0) {
auto f_vec = fopen(output_file_vec.c_str(), "w");
if (f_vec == nullptr)
error->one(
FLERR,
fmt::format("Cannot open vector file {}: {}", output_file_vec, utils::getsyserror()));
error->one(FLERR, "Cannot open vector file {}: {}", output_file_vec, utils::getsyserror());
std::vector<std::vector<double>> vec(ngroup, std::vector<double>(1));
for (int i = 0; i < ngroup; i++) { vec[group_idx[i]][0] = potential_iele[i]; }
for (int i = 0; i < ngroup; i++) vec[group_idx[i]][0] = potential_iele[i];
write_to_file(f_vec, taglist_bygroup, vec);
fclose(f_vec);
}
@ -564,9 +555,8 @@ void FixElectrodeConp::setup_post_neighbor()
if (comm->me == 0) {
auto f_inv = fopen(output_file_inv.c_str(), "w");
if (f_inv == nullptr)
error->one(FLERR,
fmt::format("Cannot open capacitance matrix file {}: {}", output_file_inv,
utils::getsyserror()));
error->one(FLERR, "Cannot open capacitance matrix file {}: {}", output_file_inv,
utils::getsyserror());
write_to_file(f_inv, taglist_bygroup, order_matrix(group_idx, capacitance));
fclose(f_inv);
}
@ -603,7 +593,7 @@ void FixElectrodeConp::invert()
if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP matrix inversion failed!");
MPI_Barrier(world);
if (timer_flag && (comm->me == 0))
utils::logmesg(lmp, fmt::format("Invert time: {:.4g} s\n", MPI_Wtime() - invert_time));
utils::logmesg(lmp, "Invert time: {:.4g} s\n", MPI_Wtime() - invert_time);
}
/* ---------------------------------------------------------------------- */
@ -694,9 +684,9 @@ void FixElectrodeConp::setup_pre_exchange() // create_taglist
mem_needed /= (1024 * 1024 * 1024); // convert to GiB
if (mem_needed > 0.5 && comm->me == 0)
error->warning(FLERR,
fmt::format("Please ensure there is sufficient memory for fix electrode "
"(anticipated usage is at least {:.1f} GiB per proc)",
mem_needed));
"Please ensure there is sufficient memory for fix electrode "
"(anticipated usage is at least {:.1f} GiB per proc)",
mem_needed);
}
/* ---------------------------------------------------------------------- */
@ -867,7 +857,7 @@ void FixElectrodeConp::update_charges()
update_time += MPI_Wtime() - start;
}
std::vector<double> FixElectrodeConp::ele_ele_interaction(const std::vector<double>& q_local)
std::vector<double> FixElectrodeConp::ele_ele_interaction(const std::vector<double> &q_local)
{
assert(q_local.size() == nlocalele);
assert(algo == Algo::CG || algo == Algo::MATRIX_CG);
@ -1211,13 +1201,11 @@ FixElectrodeConp::~FixElectrodeConp()
if (comm->me == 0) {
try {
if (timer_flag) {
utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
utils::logmesg(lmp, "Multiplication time: {:.4g} s\n", mult_time);
utils::logmesg(lmp, "Update time: {:.4g} s\n", update_time);
}
if (algo == Algo::CG || algo == Algo::MATRIX_CG)
utils::logmesg(
lmp,
fmt::format("Average conjugate gradient steps: {:.4g}\n", n_cg_step * 1. / n_call));
utils::logmesg(lmp, "Average conjugate gradient steps: {:.4g}\n", n_cg_step * 1. / n_call);
} catch (std::exception &) {
}
}
@ -1304,7 +1292,7 @@ void FixElectrodeConp::read_from_file(const std::string &input_file, double **ar
}
}
if ((bigint) idx.size() != ngroup)
error->all(FLERR, fmt::format("Read tags do not match taglist of electrode/conp"));
error->all(FLERR, "Read tags do not match taglist of fix {}", style);
for (bigint i = 0; i < ngroup; i++) {
bigint const ii = idx[i];
for (bigint j = 0; j < ngroup; j++) array[i][j] = matrix[ii][idx[j]];