ICODE-ADC/lammps
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Merge branch 'master' into symbolic-atom-constants

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This commit is contained in:
Axel Kohlmeyer
2020-09-15 17:44:31 -04:00
parent 618b08dcfc cebf6d33ba
commit 0f6a34775c
1186 changed files with 8448 additions and 8360 deletions
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12
src/write_data.cpp
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@ -153,21 +153,21 @@ void WriteData::write(const std::string &file)
// may be different than atom->nbonds,nangles, etc. if broken/turned-off
if (atom->molecular == Atom::MOLECULAR && (atom->nbonds || atom->nbondtypes)) {
nbonds_local = atom->avec->pack_bond(NULL);
nbonds_local = atom->avec->pack_bond(nullptr);
MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == Atom::MOLECULAR && (atom->nangles || atom->nangletypes)) {
nangles_local = atom->avec->pack_angle(NULL);
nangles_local = atom->avec->pack_angle(nullptr);
MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == Atom::MOLECULAR && (atom->ndihedrals || atom->ndihedraltypes)) {
ndihedrals_local = atom->avec->pack_dihedral(NULL);
ndihedrals_local = atom->avec->pack_dihedral(nullptr);
MPI_Allreduce(&ndihedrals_local,&ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == Atom::MOLECULAR && (atom->nimpropers || atom->nimpropertypes)) {
nimpropers_local = atom->avec->pack_improper(NULL);
nimpropers_local = atom->avec->pack_improper(nullptr);
MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
@ -175,7 +175,7 @@ void WriteData::write(const std::string &file)
if (me == 0) {
fp = fopen(file.c_str(),"w");
if (fp == NULL)
if (fp == nullptr)
error->one(FLERR,fmt::format("Cannot open data file {}: {}",
file, utils::getsyserror()));
}
@ -665,7 +665,7 @@ void WriteData::bonus(int flag)
// communication buffer for all my Bonus info
// maxvalues = largest buffer needed by any proc
int nvalues = atom->avec->pack_data_bonus(NULL,flag);
int nvalues = atom->avec->pack_data_bonus(nullptr,flag);
int maxvalues;
MPI_Allreduce(&nvalues,&maxvalues,1,MPI_INT,MPI_MAX,world);