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make ramp more flexible by defining lambda through a variable

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This commit is contained in:
Axel Kohlmeyer
2023-02-27 16:01:17 -05:00
parent 83f936f31b
commit 446913f2f3
9 changed files with 122 additions and 76 deletions
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38
src/REPLICA/fix_alchemy.cpp
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@ -18,11 +18,13 @@
#include "compute.h"
#include "domain.h"
#include "error.h"
#include "input.h"
#include "memory.h"
#include "modify.h"
#include "respa.h"
#include "universe.h"
#include "update.h"
#include "variable.h"
#include <cstring>
@ -33,8 +35,12 @@ using namespace FixConst;
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 (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 (utils::strmatch(arg[3], "^v_"))
id_lambda = arg[3] + 2;
else
error->all(FLERR, "Must use variable as lambda argument to fix alchemy");
lambda = epot[0] = epot[1] = epot[2] = 0.0;
progress = 0;
@ -129,6 +135,14 @@ void FixAlchemy::init()
if (modify->get_fix_by_style("^alchemy").size() > 1)
error->all(FLERR, "There may only one fix alchemy at a time");
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));
if (!input->variable->equalstyle(ivar))
error->universe_one(FLERR,
fmt::format("Variable {} for fix alchemy is invalid style", id_lambda));
lambda = input->variable->compute_equal(ivar);
// synchronize box dimensions, determine if resync during run will be needed.
synchronize_box(domain, samerank);
@ -152,7 +166,10 @@ void FixAlchemy::setup(int vflag)
}
if (universe->me == 0) {
progress = static_cast<int>(100.0 - lambda * 100.0);
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);
if (universe->uscreen) fmt::print(universe->uscreen, msg);
if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
@ -175,16 +192,6 @@ void FixAlchemy::post_integrate()
/* ---------------------------------------------------------------------- */
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;
}
/* ---------------------------------------------------------------------- */
void FixAlchemy::post_force(int /*vflag*/)
{
if (3 * atom->nmax > nmax) {
@ -194,7 +201,7 @@ void FixAlchemy::post_force(int /*vflag*/)
const int nall = 3 * atom->nlocal;
double *f = &atom->f[0][0];
lambda = get_lambda(update->ntimestep, update->beginstep, update->endstep, universe->iworld);
lambda = input->variable->compute_equal(ivar);
for (int i = 0; i < nall; ++i) commbuf[i] = f[i] * lambda;
MPI_Allreduce(commbuf, f, nall, MPI_DOUBLE, MPI_SUM, samerank);
@ -218,7 +225,10 @@ void FixAlchemy::post_force(int /*vflag*/)
// print progress info
if (universe->me == 0) {
int status = static_cast<int>(100.0 - lambda * 100.0);
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);
if ((status / 10) > (progress / 10)) {
progress = status;
auto msg = fmt::format(" Alchemical transformation progress: {:>3d}%\n", progress);