ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add documentation

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-02-25 13:58:23 -05:00
parent 60129958c8
commit 2bad63c68e
7 changed files with 200 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/REPLICA/fix_alchemy.cpp
View File

@ -51,12 +51,14 @@ FixAlchemy::FixAlchemy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
nmax = 6;
sync_box = 0;
// set up rank-to-rank communicator
// set up rank-to-rank communicator for inter-partition communication
int color = comm->me;
int key = universe->iworld;
MPI_Comm_split(universe->uworld, color, key, &samerank);
// check that we have the same domain decomposition on all ranks
int my_nlocal[2] = {0, 0};
int all_nlocal[2] = {0, 0};
my_nlocal[universe->iworld] = atom->nlocal;
@ -124,7 +126,11 @@ void FixAlchemy::init()
if (modify->get_fix_by_style("^balance").size() > 0)
error->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");
// synchronize box dimensions, determine if resync during run will be needed.
synchronize_box(domain, samerank);
sync_box = 0;
@ -158,10 +164,12 @@ 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);
}
@ -192,6 +200,7 @@ void FixAlchemy::post_force(int /*vflag*/)
MPI_Allreduce(commbuf, f, nall, MPI_DOUBLE, MPI_SUM, samerank);
// sum up potential energy
const double scalefac = 1.0 / comm->nprocs;
commbuf[0] = commbuf[1] = commbuf[2] = 0.0;
commbuf[universe->iworld] = scalefac * pe->compute_scalar();
@ -200,12 +209,14 @@ void FixAlchemy::post_force(int /*vflag*/)
pe->addstep(update->ntimestep + 1);
// sum up pressure
press->compute_vector();
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)) {