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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2025-03-13 03:58:12 -04:00
parent 933f618eb4
commit 71c8c2aaa2
2 changed files with 65 additions and 46 deletions
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85
src/REPLICA/fix_pimd_langevin.cpp
View File

@ -113,7 +113,8 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
int seed = -1;
if (domain->dimension != 3) error->universe_all(FLERR, "Fix pimd/langevin requires a 3d system");
if (domain->dimension != 3)
error->universe_all(FLERR, fmt::format("Fix {} requires a 3d system", style));
for (int i = 0; i < 6; i++) {
p_flag[i] = 0;
@ -127,7 +128,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[i + 1], "pimd") == 0)
method = PIMD;
else
error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin");
error->universe_all(FLERR, fmt::format("Unknown method parameter for fix {}", style));
} else if (strcmp(arg[i], "integrator") == 0) {
if (strcmp(arg[i + 1], "obabo") == 0)
integrator = OBABO;
@ -135,8 +136,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
integrator = BAOAB;
else
error->universe_all(FLERR,
"Unknown integrator parameter for fix pimd/langevin. Only obabo and "
"baoab integrators are supported!");
fmt::format("Unknown integrator parameter for fix {}. Only obabo and "
"baoab integrators are supported!",
style));
} else if (strcmp(arg[i], "ensemble") == 0) {
if (strcmp(arg[i + 1], "nve") == 0) {
ensemble = NVE;
@ -156,15 +158,16 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
pstat_flag = 1;
} else
error->universe_all(FLERR,
"Unknown ensemble parameter for fix pimd/langevin. Only nve, nvt, nph, "
"and npt ensembles are supported!");
fmt::format("Unknown ensemble parameter for fix {}. Only nve, nvt, "
"nph, and npt ensembles are supported!",
style));
} else if (strcmp(arg[i], "fmass") == 0) {
fmass = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (fmass < 0.0 || fmass > np)
error->universe_all(FLERR, "Invalid fmass value for fix pimd/langevin");
error->universe_all(FLERR, fmt::format("Invalid fmass value for fix {}", style));
} else if (strcmp(arg[i], "sp") == 0) {
sp = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd/langevin");
if (sp < 0.0) error->universe_all(FLERR, fmt::format("Invalid sp value for fix {}", style));
} else if (strcmp(arg[i], "fmmode") == 0) {
if (strcmp(arg[i + 1], "physical") == 0)
fmmode = PHYSICAL;
@ -172,8 +175,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
fmmode = NORMAL;
else
error->universe_all(FLERR,
"Unknown fictitious mass mode for fix pimd/langevin. Only physical "
"mass and normal mode mass are supported!");
fmt::format("Unknown fictitious mass mode for fix {}. Only physical "
"mass and normal mode mass are supported!",
style));
} else if (strcmp(arg[i], "scale") == 0) {
if (method == PIMD)
error->universe_all(
@ -182,10 +186,11 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
"scale parameter if you do want to use method pimd.");
pilescale = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (pilescale < 0.0)
error->universe_all(FLERR, "Invalid PILE_L scale value for fix pimd/langevin");
error->universe_all(FLERR, fmt::format("Invalid PILE_L scale value for fix {}", style));
} else if (strcmp(arg[i], "temp") == 0) {
temp = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd/langevin");
if (temp < 0.0)
error->universe_all(FLERR, fmt::format("Invalid temp value for fix {}", style));
} else if (strcmp(arg[i], "lj") == 0) {
lj_epsilon = utils::numeric(FLERR, arg[i + 1], false, lmp);
lj_sigma = utils::numeric(FLERR, arg[i + 2], false, lmp);
@ -207,7 +212,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[i + 1], "BZP") == 0) {
barostat = BZP;
} else
error->universe_all(FLERR, "Unknown barostat parameter for fix pimd/langevin");
error->universe_all(FLERR, fmt::format("Unknown barostat parameter for fix {}", style));
} else if (strcmp(arg[i], "iso") == 0) {
pstyle = ISO;
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -237,7 +242,8 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
pdim++;
} else if (strcmp(arg[i], "taup") == 0) {
tau_p = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (tau_p <= 0.0) error->universe_all(FLERR, "Invalid tau_p value for fix pimd/langevin");
if (tau_p <= 0.0)
error->universe_all(FLERR, fmt::format("Invalid tau_p value for fix {}", style));
} else if (strcmp(arg[i], "fixcom") == 0) {
if (strcmp(arg[i + 1], "yes") == 0)
removecomflag = 1;
@ -403,6 +409,7 @@ FixPIMDLangevin::~FixPIMDLangevin()
memory->destroy(tagsend);
memory->destroy(tagrecv);
memory->destroy(bufbeads);
MPI_Comm_free(&rootworld);
}
/* ---------------------------------------------------------------------- */
@ -422,10 +429,10 @@ int FixPIMDLangevin::setmask()
void FixPIMDLangevin::init()
{
if (atom->map_style == Atom::MAP_NONE)
error->all(FLERR, "Fix pimd/langevin requires an atom map, see atom_modify");
error->all(FLERR, fmt::format("Fix {} requires an atom map, see atom_modify", style));
if (universe->me == 0 && universe->uscreen)
fprintf(universe->uscreen, "Fix pimd/langevin: initializing Path-Integral ...\n");
utils::print(universe->uscreen, "Fix {}: initializing Path-Integral ...\n", style);
// prepare the constants
@ -448,8 +455,8 @@ void FixPIMDLangevin::init()
fbond = _fbond * force->mvv2e;
if ((universe->me == 0) && (universe->uscreen))
fprintf(universe->uscreen,
"Fix pimd/langevin: -P/(beta^2 * hbar^2) = %20.7lE (kcal/mol/A^2)\n\n", fbond);
utils::print(universe->uscreen, "Fix {}: -P/(beta^2 * hbar^2) = {:20.7e} (kcal/mol/A^2)\n\n",
style, fbond);
if (integrator == OBABO) {
dtf = 0.5 * update->dt * force->ftm2v;
@ -462,7 +469,7 @@ void FixPIMDLangevin::init()
dtv2 = dtv * dtv;
dtv3 = THIRD * dtv2 * dtv * force->ftm2v;
} else {
error->universe_all(FLERR, "Unknown integrator parameter for fix pimd/langevin");
error->universe_all(FLERR, fmt::format("Unknown integrator parameter for fix {}", style));
}
comm_init();
@ -525,7 +532,8 @@ void FixPIMDLangevin::setup(int vflag)
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!",
style));
}
collect_xc();
compute_spring_energy();
@ -587,7 +595,8 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/)
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!",
style));
}
} else if (integrator == BAOAB) {
if (pstat_flag) {
@ -609,7 +618,8 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/)
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!",
style));
}
if (tstat_flag) {
o_step();
@ -624,12 +634,14 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/)
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!",
style));
}
} else {
error->universe_all(FLERR,
"Unknown integrator parameter for fix pimd/langevin. Only obabo and baoab "
"integrators are supported!");
fmt::format("Unknown integrator parameter for fix {}. Only obabo and baoab "
"integrators are supported!",
style));
}
collect_xc();
@ -671,7 +683,7 @@ void FixPIMDLangevin::final_integrate()
} else if (integrator == BAOAB) {
} else {
error->universe_all(FLERR, "Unknown integrator parameter for fix pimd/langevin");
error->universe_all(FLERR, fmt::format("Unknown integrator parameter for fix {}", style));
}
}
@ -1045,8 +1057,9 @@ void FixPIMDLangevin::langevin_init()
c1 = exp(-gamma * update->dt);
else
error->universe_all(FLERR,
"Unknown integrator parameter for fix pimd/langevin. Only obabo and "
"baoab integrators are supported!");
fmt::format("Unknown integrator parameter for fix {}. Only obabo and baoab "
"integrators are supported!",
style));
c2 = sqrt(1.0 - c1 * c1); // note that c1 and c2 here only works for the centroid mode.
@ -1068,8 +1081,9 @@ void FixPIMDLangevin::langevin_init()
c1_k[i] = exp(-1.0 * update->dt / tau_k[i]);
else
error->universe_all(FLERR,
"Unknown integrator parameter for fix pimd/langevin. Only obabo and "
"baoab integrators are supported!");
fmt::format("Unknown integrator parameter for fix {}. Only obabo and "
"baoab integrators are supported!",
style));
c2_k[i] = sqrt(1.0 - c1_k[i] * c1_k[i]);
}
for (int i = 0; i < np; i++) {
@ -1420,7 +1434,9 @@ void FixPIMDLangevin::remove_com_motion()
}
}
} else {
error->all(FLERR, "Unknown method for fix pimd/langevin. Only nmpimd and pimd are supported!");
error->all(
FLERR,
fmt::format("Unknown method for fix {}. Only nmpimd and pimd are supported!", style));
}
}
@ -1551,7 +1567,8 @@ void FixPIMDLangevin::compute_spring_energy()
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!",
style));
}
}
@ -1613,9 +1630,7 @@ void FixPIMDLangevin::compute_p_cv()
} else if (method == PIMD) {
p_cv = THIRD * inv_volume * ((2.0 * totke / np - centroid_vir) * force->nktv2p + vir) / np;
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
error->universe_all(FLERR, fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", style));
}
}

26
src/REPLICA/fix_pimd_nvt.cpp
View File

@ -89,26 +89,28 @@ FixPIMDNVT::FixPIMDNVT(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
method = CMD;
else
error->universe_all(
FLERR, fmt::format("Unknown method parameter {} for fix pimd/nvt", arg[i + 1]));
FLERR, fmt::format("Unknown method parameter {} for fix {}", arg[i + 1], style));
} else if (strcmp(arg[i], "fmass") == 0) {
fmass = utils::numeric(FLERR, arg[i + 1], false, lmp);
if ((fmass < 0.0) || (fmass > np))
error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix pimd/nvt", fmass));
error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix {}", fmass, style));
} else if (strcmp(arg[i], "sp") == 0) {
sp = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd/nvt");
if (sp < 0.0) error->universe_all(FLERR, fmt::format("Invalid sp value for fix {}", style));
} else if (strcmp(arg[i], "temp") == 0) {
nhc_temp = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (nhc_temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd/nvt");
if (nhc_temp < 0.0)
error->universe_all(FLERR, fmt::format("Invalid temp value for fix {}", style));
} else if (strcmp(arg[i], "nhc") == 0) {
nhc_nchain = utils::inumeric(FLERR, arg[i + 1], false, lmp);
if (nhc_nchain < 2) error->universe_all(FLERR, "Invalid nhc value for fix pimd/nvt");
if (nhc_nchain < 2)
error->universe_all(FLERR, fmt::format("Invalid nhc value for fix {}", style));
} else
error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix pimd/nvt", arg[i]));
error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix {}", arg[i], style));
}
if (strcmp(update->unit_style, "lj") == 0)
error->all(FLERR, "Fix pimd/nvt does not support lj units");
error->all(FLERR, fmt::format("Fix {} does not support lj units", style));
/* Initiation */
@ -187,10 +189,10 @@ int FixPIMDNVT::setmask()
void FixPIMDNVT::init()
{
if (atom->map_style == Atom::MAP_NONE)
error->universe_all(FLERR, "Fix pimd/nvt requires an atom map, see atom_modify");
error->universe_all(FLERR, fmt::format("Fix {} requires an atom map, see atom_modify", style));
if (universe->me == 0 && universe->uscreen)
fprintf(universe->uscreen, "Fix pimd/nvt initializing Path-Integral ...\n");
utils::print(universe->uscreen, "Fix {} initializing Path-Integral ...\n", style);
// prepare the constants
@ -539,13 +541,15 @@ void FixPIMDNVT::nmpimd_transform(double **src, double **des, double *vector)
/* ---------------------------------------------------------------------- */
void FixPIMDNVT::pre_spring_force_estimators(){
void FixPIMDNVT::pre_spring_force_estimators()
{
vir_estimator();
}
/* ---------------------------------------------------------------------- */
void FixPIMDNVT::vir_estimator() {
void FixPIMDNVT::vir_estimator()
{
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;