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more specific warning about atoms inability to move

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This commit is contained in:
Axel Kohlmeyer
2021-10-24 17:59:30 -04:00
parent 682f862f43
commit a782f8f8e0
1 changed files with 8 additions and 3 deletions
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11
src/verlet.cpp
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@ -22,6 +22,7 @@
#include "dihedral.h"
#include "domain.h"
#include "error.h"
#include "fix.h"
#include "force.h"
#include "improper.h"
#include "kspace.h"
@ -49,10 +50,14 @@ void Verlet::init()
{
Integrate::init();
// warn if no fixes
// warn if no fixes doing time integration
if (modify->nfix == 0 && comm->me == 0)
error->warning(FLERR,"No fixes defined, atoms won't move");
bool do_time_integrate = false;
for (auto fix : modify->get_fix_list())
if (fix->time_integrate) do_time_integrate;
if (!do_time_integrate && (comm->me == 0))
error->warning(FLERR,"No fixes with time integration, atoms won't move");
// virial_style:
// VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions