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detect if dt has been changed from default and print warning if reset by units command

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This commit is contained in:
Axel Kohlmeyer
2020-09-15 10:50:44 -04:00
parent df9f0e244b
commit 2f3c73217b
6 changed files with 28 additions and 9 deletions
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31
src/update.cpp
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@ -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 "force.h"
#include "modify.h"
#include "fix.h"
#include "comm.h"
#include "compute.h"
#include "output.h"
#include "integrate.h"
#include "error.h"
#include "fix.h"
#include "force.h"
#include "min.h"
#include "modify.h"
#include "neighbor.h"
#include "output.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;
}
/* ---------------------------------------------------------------------- */