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more careful checks and print error messages to global root.

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This commit is contained in:
Axel Kohlmeyer
2023-02-28 18:58:57 -05:00
parent 2507e414d9
commit 103e63eca5
2 changed files with 58 additions and 27 deletions
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83
src/REPLICA/fix_alchemy.cpp
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@ -35,12 +35,12 @@ using namespace FixConst;
FixAlchemy::FixAlchemy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), commbuf(nullptr)
{
if (narg != 4) error->all(FLERR, "Incorrect number of arguments for fix alchemy");
if (universe->nworlds != 2) error->all(FLERR, "Must use exactly two partitions");
if (narg != 4) error->universe_all(FLERR, "Incorrect number of arguments for fix alchemy");
if (universe->nworlds != 2) error->universe_all(FLERR, "Must use exactly two partitions");
if (utils::strmatch(arg[3], "^v_"))
id_lambda = arg[3] + 2;
else
error->all(FLERR, "Must use variable as lambda argument to fix alchemy");
error->universe_all(FLERR, "Must use variable as lambda argument to fix alchemy");
lambda = epot[0] = epot[1] = epot[2] = 0.0;
progress = 0;
@ -73,7 +73,9 @@ FixAlchemy::FixAlchemy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
int allfail = 0;
MPI_Allreduce(&fail, &allfail, 1, MPI_INT, MPI_MAX, universe->uworld);
if (allfail)
error->all(FLERR, "Number of atoms and domain decomposition must match for both partitions");
error->universe_all(FLERR,
"Number of atoms and domain decomposition must be the same "
"on all partitions");
id_pe = std::string(id) + "_pe";
pe = modify->add_compute(id_pe + " all pe");
@ -130,17 +132,19 @@ void FixAlchemy::init()
memory->create(commbuf, sizeof(double) * nmax, "alchemy:nmax");
if (modify->get_fix_by_style("^balance").size() > 0)
error->all(FLERR, "Fix alchemy is not compatible with load balancing");
error->universe_all(FLERR, "Fix alchemy is not compatible with load balancing");
if (modify->get_fix_by_style("^alchemy").size() > 1)
error->all(FLERR, "There may only one fix alchemy at a time");
error->universe_all(FLERR, "There may only one fix alchemy at a time");
if (utils::strmatch(update->integrate_style, "^respa"))
error->universe_all(FLERR, "Must not use run style respa with fix alchemy");
ivar = input->variable->find(id_lambda.c_str());
if (ivar < 0)
error->universe_one(FLERR, fmt::format("Variable {} for fix alchemy does not exist", id_lambda));
error->universe_one(FLERR, fmt::format("Fix alchemy variable {} does not exist", id_lambda));
if (!input->variable->equalstyle(ivar))
error->universe_one(FLERR,
fmt::format("Variable {} for fix alchemy is invalid style", id_lambda));
error->universe_one(FLERR, fmt::format("Fix alchemy variable {} is invalid style", id_lambda));
lambda = input->variable->compute_equal(ivar);
// synchronize box dimensions, determine if resync during run will be needed.
@ -156,33 +160,60 @@ void FixAlchemy::init()
void FixAlchemy::setup(int vflag)
{
if (utils::strmatch(update->integrate_style, "^respa")) {
auto respa = dynamic_cast<Respa *>(update->integrate);
respa->copy_flevel_f(ilevel_respa);
post_force_respa(vflag, ilevel_respa, 0);
respa->copy_f_flevel(ilevel_respa);
} else {
post_force(vflag);
}
if (universe->me == 0) {
double delta = update->ntimestep - update->beginstep;
if ((delta != 0.0) && (update->beginstep != update->endstep))
delta /= update->endstep - update->beginstep;
progress = static_cast<int>(delta*100.0);
auto msg = fmt::format("Starting alchemical transformation at {:>3d}%\n", progress);
progress = 0;
auto msg = fmt::format("Starting alchemical run\n");
if (universe->uscreen) fmt::print(universe->uscreen, msg);
if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
}
// recheck domain decomposition, atom ordering, and synchronize positions
post_integrate();
// mix initial forces
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixAlchemy::post_integrate()
{
// re-check that we have the same domain decomposition on all ranks
const int nlocal = atom->nlocal;
int my_nlocal[2] = {0, 0};
int all_nlocal[2] = {0, 0};
my_nlocal[universe->iworld] = nlocal;
MPI_Allreduce(my_nlocal, all_nlocal, 2, MPI_INT, MPI_SUM, samerank);
int fail = (all_nlocal[0] == all_nlocal[1]) ? 0 : 1;
int allfail = 0;
MPI_Allreduce(&fail, &allfail, 1, MPI_INT, MPI_MAX, universe->uworld);
if (allfail)
error->universe_all(FLERR,
"Number of atoms and domain decomposition must be the same on "
"all partitions");
// check that we have the same atom order on all ranks
// re-use communication buffer for positions and forces
tagint *tagbuf = (tagint *) commbuf;
tagint *tag = atom->tag;
if (universe->iworld == 0) {
for (int i = 0; i < nlocal; ++i) tagbuf[i] = tag[i];
}
MPI_Bcast(tagbuf, nlocal, MPI_LMP_TAGINT, 0, samerank);
fail = allfail = 0;
if (universe->iworld > 0) {
for (int i = 0; i < nlocal; ++i)
if (tag[i] != tagbuf[i]) fail = 1;
}
MPI_Allreduce(&fail, &allfail, 1, MPI_INT, MPI_MAX, universe->uworld);
if (allfail) error->universe_all(FLERR, "Atoms must have the same order on all partitions");
// synchronize atom positions
const int nall = atom->nlocal + atom->nghost;
const int nall = atom->nlocal;
MPI_Bcast(&atom->x[0][0], 3 * nall, MPI_DOUBLE, 0, samerank);
// synchronize box dimensions, if needed
@ -228,10 +259,10 @@ void FixAlchemy::post_force(int /*vflag*/)
double delta = update->ntimestep - update->beginstep;
if ((delta != 0.0) && (update->beginstep != update->endstep))
delta /= update->endstep - update->beginstep;
int status = static_cast<int>(delta*100.0);
int status = static_cast<int>(delta * 100.0);
if ((status / 10) > (progress / 10)) {
progress = status;
auto msg = fmt::format(" Alchemical transformation progress: {:>3d}%\n", progress);
auto msg = fmt::format(" Alchemical run progress: {:>3d}%\n", progress);
if (universe->uscreen) fmt::print(universe->uscreen, msg);
if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
}