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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2025-04-10 05:00:41 -04:00
parent 227b4ed12d
commit 980bf70310
1 changed files with 83 additions and 58 deletions
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141
src/create_atoms.cpp
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@ -78,7 +78,7 @@ CreateAtoms::~CreateAtoms()
delete[] groupname;
delete ranmol;
delete ranlat;
delete ranlatt;
}
CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {}
@ -87,9 +87,11 @@ CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {}
void CreateAtoms::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all(FLERR, "Create_atoms command before simulation box is defined" + utils::errorurl(33));
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms command before simulation box is defined" + utils::errorurl(33));
if (modify->nfix_restart_peratom)
error->all(FLERR, "Cannot create_atoms after reading restart file with per-atom info");
error->all(FLERR, Error::NOLASTLINE,
"Cannot create_atoms after reading restart file with per-atom info");
// check for compatible lattice
@ -97,10 +99,10 @@ void CreateAtoms::command(int narg, char **arg)
if (domain->dimension == 2) {
if (latsty == Lattice::SC || latsty == Lattice::BCC || latsty == Lattice::FCC ||
latsty == Lattice::HCP || latsty == Lattice::DIAMOND)
error->all(FLERR, "Lattice style incompatible with simulation dimension");
error->all(FLERR, Error::NOLASTLINE, "Lattice style incompatible with simulation dimension");
} else {
if (latsty == Lattice::SQ || latsty == Lattice::SQ2 || latsty == Lattice::HEX)
error->all(FLERR, "Lattice style incompatible with simulation dimension");
error->all(FLERR, Error::NOLASTLINE, "Lattice style incompatible with simulation dimension");
}
// parse arguments
@ -129,15 +131,16 @@ void CreateAtoms::command(int narg, char **arg)
xone[1] = utils::numeric(FLERR, arg[3], false, lmp);
xone[2] = utils::numeric(FLERR, arg[4], false, lmp);
if (domain->dimension == 2 && xone[2] != 0.0)
error->all(FLERR, "Create_atoms single for 2d simulation requires z coord = 0.0");
error->all(FLERR, 4, "Create_atoms single for 2d simulation requires z coord = 0.0");
iarg = 5;
} else if (strcmp(arg[1], "random") == 0) {
style = RANDOM;
if (narg < 5) utils::missing_cmd_args(FLERR, "create_atoms random", error);
nrandom = utils::inumeric(FLERR, arg[2], false, lmp);
if (nrandom < 0) error->all(FLERR, "Illegal create_atoms number of random atoms {}", nrandom);
if (nrandom < 0)
error->all(FLERR, 2, "Illegal create_atoms number of random atoms {}", nrandom);
seed = utils::inumeric(FLERR, arg[3], false, lmp);
if (seed <= 0) error->all(FLERR, "Illegal create_atoms random seed {}", seed);
if (seed <= 0) error->all(FLERR, 3, "Illegal create_atoms random seed {}", seed);
if (strcmp(arg[4], "NULL") == 0)
region = nullptr;
else {
@ -185,8 +188,8 @@ void CreateAtoms::command(int narg, char **arg)
int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
int itype = utils::expand_type_int(FLERR, arg[iarg + 2], Atom::ATOM, lmp);
if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes)
error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis,
itype);
error->all(FLERR, iarg + 1, "Out of range basis setting '{} {}' in create_atoms command",
ibasis, itype);
basistype[ibasis - 1] = itype;
iarg += 3;
} else if (strcmp(arg[iarg], "remap") == 0) {
@ -197,7 +200,8 @@ void CreateAtoms::command(int narg, char **arg)
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms mol", error);
int imol = atom->find_molecule(arg[iarg + 1]);
if (imol == -1)
error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]);
error->all(FLERR, iarg + 1, "Molecule template ID {} for create_atoms does not exist",
arg[iarg + 1]);
if ((atom->molecules[imol]->nset > 1) && (comm->me == 0))
error->warning(FLERR,
"Molecule template for create_atoms has multiple molecule sets. "
@ -213,11 +217,11 @@ void CreateAtoms::command(int narg, char **arg)
else if (strcmp(arg[iarg + 1], "lattice") == 0)
scaleflag = 1;
else
error->all(FLERR, "Unknown create_atoms units option {}", arg[iarg + 1]);
error->all(FLERR, iarg + 1, "Unknown create_atoms units option {}", arg[iarg + 1]);
iarg += 2;
} else if (strcmp(arg[iarg], "var") == 0) {
if (style == SINGLE)
error->all(FLERR, "Cannot use 'var' keyword with 'single' style for create_atoms");
error->all(FLERR, iarg, "Cannot use 'var' keyword with 'single' style for create_atoms");
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms var", error);
delete[] vstr;
vstr = utils::strdup(arg[iarg + 1]);
@ -235,7 +239,7 @@ void CreateAtoms::command(int narg, char **arg)
delete[] zstr;
zstr = utils::strdup(arg[iarg + 2]);
} else
error->all(FLERR, "Unknown create_atoms set option {}", arg[iarg + 2]);
error->all(FLERR, iarg + 2, "Unknown create_atoms set option {}", arg[iarg + 2]);
iarg += 3;
} else if (strcmp(arg[iarg], "rotate") == 0) {
if (iarg + 5 > narg) utils::missing_cmd_args(FLERR, "create_atoms rotate", error);
@ -247,9 +251,9 @@ void CreateAtoms::command(int narg, char **arg)
axisone[1] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
axisone[2] = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
if (axisone[0] == 0.0 && axisone[1] == 0.0 && axisone[2] == 0.0)
error->all(FLERR, "Illegal create_atoms rotate arguments");
error->all(FLERR, Error::NOPOINTER, "Illegal create_atoms rotate arguments");
if (domain->dimension == 2 && (axisone[0] != 0.0 || axisone[1] != 0.0))
error->all(FLERR, "Invalid create_atoms rotation vector for 2d model");
error->all(FLERR, Error::NOPOINTER, "Invalid create_atoms rotation vector for 2d model");
MathExtra::norm3(axisone);
MathExtra::axisangle_to_quat(axisone, thetaone, quatone);
iarg += 5;
@ -259,7 +263,7 @@ void CreateAtoms::command(int narg, char **arg)
subsetfrac = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
subsetseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
if (subsetfrac <= 0.0 || subsetfrac > 1.0 || subsetseed <= 0)
error->all(FLERR, "Illegal create_atoms ratio settings");
error->all(FLERR, Error::NOPOINTER, "Illegal create_atoms ratio settings");
iarg += 3;
} else if (strcmp(arg[iarg], "subset") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms subset", error);
@ -267,26 +271,27 @@ void CreateAtoms::command(int narg, char **arg)
nsubset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp);
subsetseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
if ((nsubset <= 0) || (subsetseed <= 0))
error->all(FLERR, "Illegal create_atoms subset settings");
error->all(FLERR, Error::NOPOINTER, "Illegal create_atoms subset settings");
iarg += 3;
} else if (strcmp(arg[iarg], "overlap") == 0) {
if (style != RANDOM)
error->all(FLERR, "Create_atoms overlap can only be used with random style");
if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command");
error->all(FLERR, iarg, "Create_atoms overlap can only be used with random style");
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms overlap", error);
overlap = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if (overlap <= 0) error->all(FLERR, "Illegal create_atoms overlap value: {}", overlap);
if (overlap <= 0)
error->all(FLERR, iarg + 1, "Illegal create_atoms overlap value: {}", overlap);
overlapflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg], "maxtry") == 0) {
if (style != RANDOM)
error->all(FLERR, "Create_atoms maxtry can only be used with random style");
if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command");
error->all(FLERR, iarg, "Create_atoms maxtry can only be used with random style");
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms maxtry", error);
maxtry = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
if (maxtry <= 0) error->all(FLERR, "Illegal create_atoms command");
if (maxtry <= 0) error->all(FLERR, iarg + 1, "Illegal create_atoms maxtry value {}", maxtry);
iarg += 2;
} else if (strcmp(arg[iarg], "meshmode") == 0) {
if (style != MESH)
error->all(FLERR, "Create_atoms meshmode can only be used with mesh style");
error->all(FLERR, iarg, "Create_atoms meshmode can only be used with mesh style");
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms meshmode", error);
if (strcmp(arg[iarg + 1], "bisect") == 0) {
mesh_style = BISECTION;
@ -295,16 +300,17 @@ void CreateAtoms::command(int narg, char **arg)
mesh_style = QUASIRANDOM;
mesh_density = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
} else
error->all(FLERR, "Unknown create_atoms meshmode {}", arg[iarg + 2]);
error->all(FLERR, iarg + 2, "Unknown create_atoms meshmode {}", arg[iarg + 2]);
iarg += 3;
} else if (strcmp(arg[iarg], "radscale") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radscale", error);
if (style != MESH)
error->all(FLERR, "Create_atoms radscale can only be used with mesh style");
error->all(FLERR, iarg, "Create_atoms radscale can only be used with mesh style");
if (!atom->radius_flag)
error->all(FLERR, "Must have atom attribute radius to set radscale factor");
error->all(FLERR, iarg, "Must have atom attribute radius to set radscale factor");
radscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if (radscale <= 0.0) error->all(FLERR, "Illegal create_atoms radscale value: {}", radscale);
if (radscale <= 0.0)
error->all(FLERR, iarg + 1, "Illegal create_atoms radscale value: {}", radscale);
iarg += 2;
} else
error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]);
@ -314,16 +320,20 @@ void CreateAtoms::command(int narg, char **arg)
if (mode == ATOM) {
if ((ntype <= 0) || (ntype > atom->ntypes))
error->all(FLERR, "Invalid atom type in create_atoms command");
error->all(FLERR, Error::NOLASTLINE, "Invalid atom type in create_atoms command");
} else if (mode == MOLECULE) {
if (onemol->xflag == 0) error->all(FLERR, "Create_atoms molecule must have coordinates");
if (onemol->typeflag == 0) error->all(FLERR, "Create_atoms molecule must have atom types");
if (onemol->xflag == 0)
error->all(FLERR, Error::NOLASTLINE, "Create_atoms molecule must have coordinates");
if (onemol->typeflag == 0)
error->all(FLERR, Error::NOLASTLINE, "Create_atoms molecule must have atom types");
if (ntype + onemol->ntypes <= 0 || ntype + onemol->ntypes > atom->ntypes)
error->all(FLERR, "Invalid atom type in create_atoms mol command");
error->all(FLERR, Error::NOLASTLINE, "Invalid atom type in create_atoms mol command");
if (onemol->tag_require && !atom->tag_enable)
error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not");
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms molecule has atom IDs, but system does not");
if (atom->molecular == Atom::TEMPLATE && onemol != atom->avec->onemols[0])
error->all(FLERR, "Create_atoms molecule template ID must be same as atom style template ID");
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms molecule template ID must be same as atom style template ID");
onemol->check_attributes();
@ -337,8 +347,10 @@ void CreateAtoms::command(int narg, char **arg)
if (style == MESH) {
if (mode == MOLECULE)
error->all(FLERR, "Create_atoms mesh is not compatible with the 'mol' option");
if (scaleflag) error->all(FLERR, "Create_atoms mesh must use 'units box' option");
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms mesh is not compatible with the 'mol' option");
if (scaleflag)
error->all(FLERR, Error::NOLASTLINE, "Create_atoms mesh must use 'units box' option");
}
ranlatt = nullptr;
@ -347,40 +359,44 @@ void CreateAtoms::command(int narg, char **arg)
// error check and further setup for variable test
if (!vstr && (xstr || ystr || zstr))
error->all(FLERR, "Incomplete use of variables in create_atoms command");
error->all(FLERR, Error::NOLASTLINE, "Incomplete use of variables in create_atoms command");
if (vstr && (!xstr && !ystr && !zstr))
error->all(FLERR, "Incomplete use of variables in create_atoms command");
error->all(FLERR, Error::NOLASTLINE, "Incomplete use of variables in create_atoms command");
if (varflag) {
vvar = input->variable->find(vstr);
if (vvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", vstr);
if (!input->variable->equalstyle(vvar))
error->all(FLERR, "Variable for create_atoms is invalid style");
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", vstr);
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", xstr);
if (xvar < 0)
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms does not exist", xstr);
if (!input->variable->internalstyle(xvar))
error->all(FLERR, "Variable for create_atoms is invalid style");
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", xstr);
}
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", ystr);
if (yvar < 0)
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms does not exist", ystr);
if (!input->variable->internalstyle(yvar))
error->all(FLERR, "Variable for create_atoms is invalid style");
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", ystr);
}
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", zstr);
if (zvar < 0)
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms does not exist", zstr);
if (!input->variable->internalstyle(zvar))
error->all(FLERR, "Variable for create_atoms is invalid style");
error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", zstr);
}
}
// require non-none lattice be defined for BOX or REGION styles
if ((style == BOX) || (style == REGION)) {
if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice");
if (nbasis == 0)
error->all(FLERR, Error::NOLASTLINE, "Cannot create atoms with undefined lattice");
}
// apply scaling factor for styles that use distance-dependent factors
@ -506,7 +522,8 @@ void CreateAtoms::command(int narg, char **arg)
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal, &atom->natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world);
if (atom->natoms < 0 || atom->natoms >= MAXBIGINT) error->all(FLERR, "Too many total atoms");
if ((atom->natoms < 0) || (atom->natoms >= MAXBIGINT))
error->all(FLERR, Error::NOLASTLINE, "Too many total atoms");
// add IDs for newly created atoms
// check that atom IDs are valid
@ -792,7 +809,7 @@ void CreateAtoms::add_random()
}
if (xlo > xhi || ylo > yhi || zlo > zhi)
error->all(FLERR, "No overlap of box and region for create_atoms");
error->all(FLERR, Error::NOLASTLINE, "No overlap of box and region for create_atoms");
// insert Nrandom new atom/molecule into simulation box
@ -1099,7 +1116,8 @@ void CreateAtoms::add_mesh(const char *filename)
SafeFilePtr fp = fopen(filename, "rb");
if (fp == nullptr)
error->one(FLERR, "Cannot open STL mesh file {}: {}", filename, utils::getsyserror());
error->one(FLERR, Error::NOLASTLINE, "Cannot open STL mesh file {}: {}", filename,
utils::getsyserror());
// first try reading the file in ASCII format
@ -1173,7 +1191,8 @@ void CreateAtoms::add_mesh(const char *filename)
title[79] = '\0';
count = fread(&ntri, sizeof(ntri), 1, fp);
if (count <= 0) {
error->all(FLERR, "Error reading STL file {}: {}", filename, utils::getsyserror());
error->all(FLERR, Error::NOLASTLINE, "Error reading STL file {}: {}", filename,
utils::getsyserror());
} else {
if (comm->me == 0)
utils::logmesg(lmp, "Reading STL object {} from binary file {}\n", utils::trim(title),
@ -1183,7 +1202,8 @@ void CreateAtoms::add_mesh(const char *filename)
for (uint32_t i = 0U; i < ntri; ++i) {
count = fread(triangle, sizeof(float), 12, fp);
if (count != 12)
error->all(FLERR, "Error reading STL file {}: {}", filename, utils::getsyserror());
error->all(FLERR, Error::NOLASTLINE, "Error reading STL file {}: {}", filename,
utils::getsyserror());
count = fread(&attr, sizeof(attr), 1, fp);
for (int j = 0; j < 3; ++j)
@ -1200,7 +1220,8 @@ void CreateAtoms::add_mesh(const char *filename)
}
}
} else {
error->all(FLERR, "Error reading triangles from STL mesh file {}: {}", filename, e.what());
error->all(FLERR, Error::NOLASTLINE, "Error reading triangles from STL mesh file {}: {}",
filename, e.what());
}
}
@ -1223,10 +1244,11 @@ void CreateAtoms::add_lattice()
// verify lattice was defined with triclinic/general option
if (!domain->triclinic_general && domain->lattice->is_general_triclinic())
error->all(FLERR,
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms for non general triclinic box cannot use triclinic/general lattice");
if (domain->triclinic_general && !domain->lattice->is_general_triclinic())
error->all(FLERR, "Create_atoms for general triclinic box requires triclinic/general lattice");
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms for general triclinic box requires triclinic/general lattice");
// convert 8 corners of my subdomain from box coords to lattice coords
// for orthogonal, use corner pts of my subbox
@ -1367,7 +1389,8 @@ void CreateAtoms::add_lattice()
int overflow;
MPI_Allreduce(&nlatt_overflow, &overflow, 1, MPI_INT, MPI_SUM, world);
if (overflow) error->all(FLERR, "Create_atoms lattice size overflow on 1 or more procs");
if (overflow)
error->all(FLERR, Error::NOLASTLINE, "Create_atoms lattice size overflow on 1 or more procs");
bigint nadd;
@ -1381,7 +1404,8 @@ void CreateAtoms::add_lattice()
bigint bnlattall;
MPI_Allreduce(&bnlatt, &bnlattall, 1, MPI_LMP_BIGINT, MPI_SUM, world);
if (subsetflag == RATIO) nsubset = static_cast<bigint>(subsetfrac * bnlattall);
if (nsubset > bnlattall) error->all(FLERR, "Create_atoms subset size > # of lattice sites");
if (nsubset > bnlattall)
error->all(FLERR, Error::NOLASTLINE, "Create_atoms subset size > # of lattice sites");
if (comm->nprocs == 1)
nadd = nsubset;
else
@ -1452,7 +1476,8 @@ void CreateAtoms::loop_lattice(int action)
domain->general_to_restricted_coords(x);
if (dimension == 2) {
if (fabs(x[2]) > EPS_ZCOORD)
error->all(FLERR, "Create_atoms atom z coord is non-zero for 2d simulation");
error->all(FLERR, Error::NOLASTLINE,
"Create_atoms atom z coord is non-zero for 2d simulation");
x[2] = 0.0;
}
}