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add warning to fix reaxff/species to explain the impact of large averaging

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This commit is contained in:
Axel Kohlmeyer
2021-10-07 20:45:27 -04:00
parent 30c146457a
commit b5061b69be
3 changed files with 13 additions and 3 deletions
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2
src/REAXFF/fix_reaxff_species.cpp
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@ -115,7 +115,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
} else fp = fopen(arg[6],"w");
if (!fp)
error->one(FLERR,"Cannot open fix reaxff/species file {}: {}",arg[6],utils::getsyserror()));
error->one(FLERR,"Cannot open fix reaxff/species file {}: {}",arg[6],utils::getsyserror());
}
x0 = nullptr;

3
src/RIGID/fix_rigid_small.cpp
View File

@ -2563,8 +2563,7 @@ void FixRigidSmall::write_restart_file(const char *file)
auto outfile = std::string(file) + ".rigid";
fp = fopen(outfile.c_str(),"w");
if (fp == nullptr)
error->one(FLERR,"Cannot open fix rigid restart file {}: {}",
outfile,utils::getsyserror());
error->one(FLERR,"Cannot open fix rigid restart file {}: {}",outfile,utils::getsyserror());
fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for "
"{} bodies on timestep {}\n\n",nbody,update->ntimestep);