detect if dt has been changed from default and print warning if reset by units command (2f3c7321) · Commits · 郑智淋 / lammps

src/USER-EFF/pair_eff_cut.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -869,7 +869,7 @@ void PairEffCut::init_style()
		// make sure to use the appropriate timestep when using real units

		if (update->whichflag == 1) {
		if (force->qqr2e == 332.06371 && update->dt == 1.0)
		if (utils::strmatch(update->unit_style,"^real") && update->dt_default)
		error->all(FLERR,"Must lower the default real units timestep for pEFF ");
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -186,6 +186,7 @@ void FixSMDTlsphDtReset::end_of_step() {


		update->dt = dt;
		update->dt_default = 0;
		if (force->pair)
		force->pair->reset_dt();
		for (int i = 0; i < modify->nfix; i++)

+1 −0

Original line number	Diff line number	Diff line
		@@ -190,6 +190,7 @@ void FixDtReset::end_of_step()

		update->update_time();
		update->dt = dt;
		update->dt_default = 0;
		if (respaflag) update->integrate->reset_dt();
		if (force->pair) force->pair->reset_dt();
		for (int i = 0; i < modify->nfix; i++) modify->fix[i]->reset_dt();

+1 −0

Original line number	Diff line number	Diff line
		@@ -1871,6 +1871,7 @@ void Input::timestep()
		{
		if (narg != 1) error->all(FLERR,"Illegal timestep command");
		update->dt = utils::numeric(FLERR,arg[0],false,lmp);
		update->dt_default = 0;
		}

		/* ---------------------------------------------------------------------- */

+22 −7

Original line number	Diff line number	Diff line
		@@ -12,18 +12,22 @@
		------------------------------------------------------------------------- */

		#include "update.h"
		#include <cstring>
		#include "integrate.h"
		#include "min.h"

		#include "style_integrate.h" // IWYU pragma: keep
		#include "style_minimize.h" // IWYU pragma: keep
		#include "neighbor.h"

		#include "comm.h"
		#include "compute.h"
		#include "integrate.h"
		#include "error.h"
		#include "fix.h"
		#include "force.h"
		#include "min.h"
		#include "modify.h"
		#include "fix.h"
		#include "compute.h"
		#include "neighbor.h"
		#include "output.h"
		#include "error.h"

		#include <cstring>

		using namespace LAMMPS_NS;

		@@ -48,6 +52,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)

		eflag_global = vflag_global = -1;

		dt_default = 1;
		unit_style = NULL;
		set_units("lj");

		@@ -121,6 +126,8 @@ void Update::set_units(const char *style)
		// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
		// using thermochemical calorie = 4.184 J

		double dt_old = dt;

		if (strcmp(style,"lj") == 0) {
		force->boltz = 1.0;
		force->hplanck = 1.0;
		@@ -295,6 +302,14 @@ void Update::set_units(const char *style)
		int n = strlen(style) + 1;
		unit_style = new char[n];
		strcpy(unit_style,style);

		// check if timestep was changed from default value
		if (!dt_default && (comm->me == 0)) {
		error->warning(FLERR,fmt::format("Changing timestep from {:.6} to {:.6} "
		"due to changing units to {}",
		dt_old, dt, unit_style));
		}
		dt_default = 1;
		}

		/* ---------------------------------------------------------------------- */