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add progress information to screen or universe logfile

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This commit is contained in:
Axel Kohlmeyer
2023-02-25 11:14:56 -05:00
parent 7242186045
commit c288a20077
6 changed files with 880 additions and 6 deletions
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19
src/REPLICA/fix_alchemy.cpp
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@ -45,6 +45,7 @@ FixAlchemy::FixAlchemy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
if (narg != 3) error->all(FLERR, "Incorrect number of arguments for fix alchemy");
lambda = epot[0] = epot[1] = 0.0;
progress = 0;
for (int i = 0; i < 6; ++i) pressure[i] = 0.0;
no_change_box = 1;
@ -125,6 +126,13 @@ void FixAlchemy::setup(int vflag)
} else {
post_force(vflag);
}
if (universe->me == 0) {
progress = static_cast<int>(100.0 - lambda * 100.0);
auto msg = fmt::format("Starting alchemical transformation at {:>3d}%\n", progress);
if (universe->uscreen) fmt::print(universe->uscreen, msg);
if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
}
}
/* ---------------------------------------------------------------------- */
@ -164,6 +172,17 @@ void FixAlchemy::post_force(int /*vflag*/)
for (int i = 0; i < 6; ++i) commbuf[i] = lambda * scalefac * press->vector[i];
MPI_Allreduce(commbuf, pressure, 6, MPI_DOUBLE, MPI_SUM, universe->uworld);
press->addstep(update->ntimestep + 1);
// print progress info
if (universe->me == 0) {
int status = static_cast<int>(100.0 - lambda * 100.0);
if ((status / 10) > (progress / 10)) {
progress = status;
auto msg = fmt::format(" Alchemical transformation progress: {:>3d}%\n", progress);
if (universe->uscreen) fmt::print(universe->uscreen, msg);
if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
}
}
}
/* ---------------------------------------------------------------------- */