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use enumerators for symbolic constants to flag integrator and linesearch styles

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also a small update to error, warning, and info output
This commit is contained in:
Axel Kohlmeyer
2023-01-09 13:32:04 -05:00
parent d907baac83
commit f88bfbb6af
8 changed files with 58 additions and 59 deletions
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6
src/KOKKOS/min_kokkos.cpp
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@ -87,9 +87,9 @@ void MinKokkos::setup(int flag)
nextra_global = modify->min_dof();
if (nextra_global) {
fextra = new double[nextra_global];
if (comm->me == 0 && screen)
fprintf(screen,"WARNING: Energy due to %d extra global DOFs will"
" be included in minimizer energies\n",nextra_global);
if (comm->me == 0)
error->warning(FLERR, "Energy due to {} extra global DOFs will"
" be included in minimizer energies\n", nextra_global);
}
// compute for potential energy

2
src/KOKKOS/min_linesearch_kokkos.cpp
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@ -69,7 +69,7 @@ void MinLineSearchKokkos::init()
{
MinKokkos::init();
if (linestyle == 1) linemin = &MinLineSearchKokkos::linemin_quadratic;
if (linestyle == QUADRATIC) linemin = &MinLineSearchKokkos::linemin_quadratic;
else error->all(FLERR,"Kokkos minimize only supports the 'min_modify line "
"quadratic' option");
}

6
src/SPIN/min_spin_cg.cpp
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@ -99,12 +99,12 @@ void MinSpinCG::init()
// warning if line_search combined to gneb
if ((nreplica >= 1) && (linestyle != 4) && (comm->me == 0))
error->warning(FLERR,"Line search incompatible gneb");
if ((nreplica >= 1) && (linestyle != SPIN_NONE) && (comm->me == 0))
error->warning(FLERR,"Line search incompatible with gneb");
// set back use_line_search to 0 if more than one replica
if (linestyle == 3 && nreplica == 1) {
if (linestyle == SPIN_CUBIC && nreplica == 1) {
use_line_search = 1;
}
else{

6
src/SPIN/min_spin_lbfgs.cpp
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@ -104,12 +104,12 @@ void MinSpinLBFGS::init()
// warning if line_search combined to gneb
if ((nreplica >= 1) && (linestyle != 4) && (comm->me == 0))
error->warning(FLERR,"Line search incompatible gneb");
if ((nreplica >= 1) && (linestyle != SPIN_NONE) && (comm->me == 0))
error->warning(FLERR,"Line search incompatible with gneb");
// set back use_line_search to 0 if more than one replica
if (linestyle == 3 && nreplica == 1) {
if (linestyle == SPIN_CUBIC && nreplica == 1) {
use_line_search = 1;
}
else{

17
src/min.cpp
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@ -205,8 +205,7 @@ void Min::init()
void Min::setup(int flag)
{
if (comm->me == 0 && screen) {
fmt::print(screen,"Setting up {} style minimization ...\n",
update->minimize_style);
fmt::print(screen,"Setting up {} style minimization ...\n", update->minimize_style);
if (flag) {
fmt::print(screen," Unit style : {}\n", update->unit_style);
fmt::print(screen," Current step : {}\n", update->ntimestep);
@ -221,9 +220,9 @@ void Min::setup(int flag)
nextra_global = modify->min_dof();
if (nextra_global) {
fextra = new double[nextra_global];
if (comm->me == 0 && screen)
fprintf(screen,"WARNING: Energy due to %d extra global DOFs will"
" be included in minimizer energies\n",nextra_global);
if (comm->me == 0)
error->warning(FLERR, "Energy due to {} extra global DOFs will"
" be included in minimizer energies\n",nextra_global);
}
// compute for potential energy
@ -714,10 +713,10 @@ void Min::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"integrator") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0;
else if (strcmp(arg[iarg+1],"verlet") == 0) integrator = 1;
else if (strcmp(arg[iarg+1],"leapfrog") == 0) integrator = 2;
else if (strcmp(arg[iarg+1],"eulerexplicit") == 0) integrator = 3;
if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = EULERIMPLICIT;
else if (strcmp(arg[iarg+1],"verlet") == 0) integrator = VERLET;
else if (strcmp(arg[iarg+1],"leapfrog") == 0) integrator = LEAPFROG;
else if (strcmp(arg[iarg+1],"eulerexplicit") == 0) integrator = EULEREXPLICIT;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {

6
src/min.h
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@ -72,6 +72,12 @@ class Min : protected Pointers {
MAXVDOTF
};
// integrator styles
enum { EULERIMPLICIT, VERLET, LEAPFROG, EULEREXPLICIT };
// line search styles
enum { BACKTRACK, QUADRATIC, FORCEZERO, SPIN_CUBIC, SPIN_NONE };
protected:
int eflag, vflag; // flags for energy/virial computation
int virial_style; // compute virial explicitly or implicitly

48
src/min_fire.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -48,9 +47,9 @@ void MinFire::init()
// simple parameters validation
if (tmax < tmin) error->all(FLERR,"tmax has to be larger than tmin");
if (dtgrow < 1.0) error->all(FLERR,"dtgrow has to be larger than 1.0");
if (dtshrink > 1.0) error->all(FLERR,"dtshrink has to be smaller than 1.0");
if (tmax < tmin) error->all(FLERR, "tmax has to be larger than tmin");
if (dtgrow < 1.0) error->all(FLERR, "dtgrow has to be larger than 1.0");
if (dtshrink > 1.0) error->all(FLERR, "dtshrink has to be smaller than 1.0");
dt = update->dt;
dtmax = tmax * dt;
@ -69,22 +68,22 @@ void MinFire::setup_style()
// print the parameters used within fire into the log
const char *s1[] = {"eulerimplicit","verlet","leapfrog","eulerexplicit"};
const char *s2[] = {"no","yes"};
const char *integrator_names[] = {"eulerimplicit", "verlet", "leapfrog", "eulerexplicit"};
const char *yesno[] = {"yes", "no"};
if (comm->me == 0 && logfile) {
fprintf(logfile," Parameters for fire: \n"
" dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin "
" integrator halfstepback \n"
" %4g %9i %6g %8g %6g %11g %4g %4g %13s %12s \n",
dmax, delaystep, dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin,
s1[integrator], s2[halfstepback_flag]);
}
if (comm->me == 0)
utils::logmesg(lmp,
" Parameters for {}:\n"
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n"
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n",
update->minimize_style, "dmax", "delaystep", "dtgrow", "dtshrink", "alpha0",
"alphashrink", "tmax", "tmin", "integrator", "halfstepback", dmax, delaystep,
dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin, integrator_names[integrator],
yesno[halfstepback_flag]);
// initialize the velocities
for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0;
for (int i = 0; i < nlocal; i++) v[i][0] = v[i][1] = v[i][2] = 0.0;
flagv0 = 1;
}
@ -102,6 +101,7 @@ void MinFire::reset_vectors()
if (nvec) fvec = atom->f[0];
}
// clang-format off
/* ---------------------------------------------------------------------- */
int MinFire::iterate(int maxiter)
@ -116,7 +116,7 @@ int MinFire::iterate(int maxiter)
// Leap Frog integration initialization
if (integrator == 2) {
if (integrator == LEAPFROG) {
double **f = atom->f;
double **v = atom->v;
@ -321,15 +321,9 @@ int MinFire::iterate(int maxiter)
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,universe->uworld);
}
// Dynamic integration scheme:
// 0: semi-implicit Euler
// 1: velocity Verlet
// 2: leapfrog (initial half step before the iteration loop)
// 3: explicit Euler
// Adapt to requested integration style for dynamics
// Semi-implicit Euler OR Leap Frog integration
if (integrator == 0 || integrator == 2) {
if (integrator == EULERIMPLICIT || integrator == LEAPFROG) {
dtf = dtv * force->ftm2v;
@ -371,7 +365,7 @@ int MinFire::iterate(int maxiter)
// Velocity Verlet integration
} else if (integrator == 1) {
} else if (integrator == VERLET) {
dtf = 0.5 * dtv * force->ftm2v;
@ -429,7 +423,7 @@ int MinFire::iterate(int maxiter)
// Standard Euler integration
} else if (integrator == 3) {
} else if (integrator == EULEREXPLICIT) {
dtf = dtv * force->ftm2v;

26
src/min_linesearch.cpp
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@ -63,11 +63,11 @@ MinLineSearch::MinLineSearch(LAMMPS *lmp) : Min(lmp)
MinLineSearch::~MinLineSearch()
{
delete [] gextra;
delete [] hextra;
delete [] x0extra_atom;
delete [] gextra_atom;
delete [] hextra_atom;
delete[] gextra;
delete[] hextra;
delete[] x0extra_atom;
delete[] gextra_atom;
delete[] hextra_atom;
}
/* ---------------------------------------------------------------------- */
@ -76,17 +76,17 @@ void MinLineSearch::init()
{
Min::init();
if (linestyle == 0) linemin = &MinLineSearch::linemin_backtrack;
else if (linestyle == 1) linemin = &MinLineSearch::linemin_quadratic;
else if (linestyle == 2) linemin = &MinLineSearch::linemin_forcezero;
if (linestyle == BACKTRACK) linemin = &MinLineSearch::linemin_backtrack;
else if (linestyle == QUADRATIC) linemin = &MinLineSearch::linemin_quadratic;
else if (linestyle == FORCEZERO) linemin = &MinLineSearch::linemin_forcezero;
delete [] gextra;
delete [] hextra;
delete[] gextra;
delete[] hextra;
gextra = hextra = nullptr;
delete [] x0extra_atom;
delete [] gextra_atom;
delete [] hextra_atom;
delete[] x0extra_atom;
delete[] gextra_atom;
delete[] hextra_atom;
x0extra_atom = gextra_atom = hextra_atom = nullptr;
}