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refactor how properties computed by the fix are accessed

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lambda is no an (intensive) scalar property
and the vector property only has the potential energies.
pressure is accessed via compute pressure/alchemy.
This commit is contained in:
Axel Kohlmeyer
2023-02-25 12:47:49 -05:00
parent d691d1db78
commit 60129958c8
5 changed files with 52 additions and 42 deletions
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43
src/REPLICA/fix_alchemy.cpp
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@ -31,33 +31,27 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
static double get_lambda(const bigint &step, const bigint &begin, const bigint &end, int iworld)
{
double lambda = step - begin;
if (lambda != 0.0) lambda /= end - begin;
if (iworld == 0) lambda = 1.0 - lambda;
return lambda;
}
/* ---------------------------------------------------------------------- */
FixAlchemy::FixAlchemy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), commbuf(nullptr)
{
if (narg != 3) error->all(FLERR, "Incorrect number of arguments for fix alchemy");
if (universe->nworlds != 2) error->all(FLERR, "Must use exactly two partitions");
lambda = epot[0] = epot[1] = 0.0;
lambda = epot[0] = epot[1] = epot[2] = 0.0;
progress = 0;
for (int i = 0; i < 6; ++i) pressure[i] = 0.0;
no_change_box = 1;
time_depend = 1;
scalar_flag = 1;
extscalar = 0;
vector_flag = 1;
size_vector = 10;
extvector = 0;
size_vector = 3;
extvector = 1;
ilevel_respa = 0;
nmax = 6;
sync_box = 0;
// set up rank-to-rank communicator
if (universe->nworlds != 2) error->all(FLERR, "Must use exactly two partitions");
int color = comm->me;
int key = universe->iworld;
MPI_Comm_split(universe->uworld, color, key, &samerank);
@ -163,12 +157,22 @@ void FixAlchemy::setup(int vflag)
void FixAlchemy::post_integrate()
{
// synchronize atom positions
const int nall = atom->nlocal + atom->nghost;
MPI_Bcast(&atom->x[0][0], 3 * nall, MPI_DOUBLE, 0, samerank);
// synchronize box dimensions, if needed
if (sync_box) synchronize_box(domain, samerank);
}
/* ---------------------------------------------------------------------- */
static double get_lambda(const bigint &step, const bigint &begin, const bigint &end, int iworld)
{
double lambda = step - begin;
if (lambda != 0.0) lambda /= end - begin;
if (iworld == 0) lambda = 1.0 - lambda;
return lambda;
}
/* ---------------------------------------------------------------------- */
@ -215,11 +219,16 @@ void FixAlchemy::post_force(int /*vflag*/)
/* ---------------------------------------------------------------------- */
double FixAlchemy::compute_scalar()
{
return lambda;
}
/* ---------------------------------------------------------------------- */
double FixAlchemy::compute_vector(int n)
{
if (n == 0) return lambda;
if ((n > 0) && (n < 4)) return epot[n - 1];
return pressure[n - 4];
return epot[n];
}
/* ---------------------------------------------------------------------- */