tx258/lammps-gran-kokkos
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improve and modernize error messages

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This commit is contained in:
Axel Kohlmeyer
2025-02-14 15:23:16 -05:00
parent d83121878e
commit 7f82dcd835
5 changed files with 20 additions and 16 deletions
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8
src/compute_pe.cpp
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@ -35,8 +35,8 @@ using namespace LAMMPS_NS;
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
{
if (narg < 3) error->all(FLERR, "Illegal compute pe command");
if (igroup) error->all(FLERR, "Compute pe must use group all");
if (narg < 3) utils::missing_cmd_args(FLERR, "compute pe", error);
if (igroup) error->all(FLERR, 1, "Compute pe must use group all");
scalar_flag = 1;
extscalar = 1;
@ -70,7 +70,7 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg
else if (strcmp(arg[iarg], "fix") == 0)
fixflag = 1;
else
error->all(FLERR, "Illegal compute pe command");
error->all(FLERR, iarg, "Unknown compute pe keyword {}", arg[iarg]);
iarg++;
}
}
@ -85,7 +85,7 @@ double ComputePE::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep");
double one = 0.0;
if (pairflag && force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul;

6
src/compute_pressure.cpp
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@ -40,7 +40,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), vptr(nullptr), id_temp(nullptr), pstyle(nullptr)
{
if (narg < 4) utils::missing_cmd_args(FLERR,"compute pressure", error);
if (igroup) error->all(FLERR,"Compute pressure must use group all");
if (igroup) error->all(FLERR, 1, "Compute pressure must use group all");
scalar_flag = vector_flag = 1;
size_vector = 6;
@ -58,9 +58,9 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
id_temp = utils::strdup(arg[3]);
auto icompute = modify->get_compute_by_id(id_temp);
if (!icompute)
error->all(FLERR,"Could not find compute pressure temperature ID {}", id_temp);
error->all(FLERR, 3, "Could not find compute pressure temperature ID {}", id_temp);
if (!icompute->tempflag)
error->all(FLERR,"Compute pressure temperature ID {} does not compute temperature", id_temp);
error->all(FLERR, 3, "Compute pressure temperature ID {} does not compute temperature", id_temp);
}
// process optional args

2
src/compute_vacf.cpp
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@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), id_fix(nullptr)
{
if (narg < 3) error->all(FLERR, "Illegal compute vacf command");
if (narg > 2) error->all(FLERR, 3, "Compute vacf does not accept any arguments");
vector_flag = 1;
size_vector = 4;

2
src/fix_nve.cpp
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@ -33,7 +33,7 @@ FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) :
auto plain_style = utils::strip_style_suffix(style, lmp);
if (utils::strmatch(plain_style, "^nve$") && narg > 3)
error->all(FLERR, "Unsupported additional arguments for fix {}", style);
error->all(FLERR, 3, "Unsupported additional arguments for fix {}", style);
dynamic_group_allow = 1;
time_integrate = 1;

18
src/modify.cpp
View File

@ -262,11 +262,13 @@ void Modify::init()
for (i = 0; i < nfix; i++)
if (!fix[i]->dynamic_group_allow && group->dynamic[fix[i]->igroup])
error->all(FLERR, "Fix {} does not allow use with a dynamic group", fix[i]->style);
error->all(FLERR, Error::NOLASTLINE, "Fix {} does not allow use with a dynamic group",
fix[i]->style);
for (i = 0; i < ncompute; i++)
if (!compute[i]->dynamic_group_allow && group->dynamic[compute[i]->igroup])
error->all(FLERR, "Compute {} does not allow use with a dynamic group", compute[i]->style);
error->all(FLERR, Error::NOLASTLINE, "Compute {} does not allow use with a dynamic group",
compute[i]->style);
// warn if any particle is time integrated more than once
@ -834,13 +836,13 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
for (m = 0; exceptions[m] != nullptr; m++)
if (strcmp(arg[2], exceptions[m]) == 0) break;
if (exceptions[m] == nullptr)
error->all(FLERR, "Fix {} command before simulation box is defined", arg[2]);
error->all(FLERR, 2, "Fix {} command before simulation box is defined", arg[2]);
}
// check group ID
int igroup = group->find(arg[1]);
if (igroup == -1) error->all(FLERR, "Could not find fix group ID {}", arg[1]);
if (igroup == -1) error->all(FLERR, 1, "Could not find fix group ID {}", arg[1]);
// if fix ID exists:
// set newflag = 0 so create new fix in same location in fix list
@ -874,7 +876,7 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
if (estyle == fix[ifix]->style) match = 1;
}
}
if (!match) error->all(FLERR, "Replacing a fix, but new style != old style");
if (!match) error->all(FLERR, 2, "Replacing a fix, but new style != old style");
if (fix[ifix]->igroup != igroup && comm->me == 0)
error->warning(FLERR, "Replacing a fix, but new group != old group");
@ -921,7 +923,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
fix[ifix] = fix_creator(lmp, narg, arg);
}
if (fix[ifix] == nullptr) error->all(FLERR, utils::check_packages_for_style("fix", arg[2], lmp));
if (fix[ifix] == nullptr)
error->all(FLERR, 2, utils::check_packages_for_style("fix", arg[2], lmp));
// increment nfix and update fix_list vector (if new)
@ -1244,7 +1247,8 @@ Compute *Modify::add_compute(int narg, char **arg, int trysuffix)
// error check
if (get_compute_by_id(arg[0])) error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
if (get_compute_by_id(arg[0]))
error->all(FLERR, Error::ARGZERO, "Reuse of compute ID '{}'", arg[0]);
// extend Compute list if necessary