ICODE-ADC/lammps
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make sure data is initialized

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This commit is contained in:
Axel Kohlmeyer
2022-09-22 13:05:32 -04:00
parent 659ac90537
commit 4f0caca9d8
2 changed files with 3 additions and 3 deletions
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5
src/COLVARS/group_ndx.cpp
View File

@ -47,7 +47,7 @@ static int cmptagint(const void *p1, const void *p2)
void Group2Ndx::command(int narg, char **arg) void Group2Ndx::command(int narg, char **arg)
{ {
FILE *fp; FILE *fp = nullptr;
if (narg < 1) error->all(FLERR,"Illegal group2ndx command"); if (narg < 1) error->all(FLERR,"Illegal group2ndx command");
@ -57,8 +57,7 @@ void Group2Ndx::command(int narg, char **arg)
if (comm->me == 0) { if (comm->me == 0) {
fp = fopen(arg[0], "w"); fp = fopen(arg[0], "w");
if (fp == nullptr) if (fp == nullptr)
error->one(FLERR,"Cannot open index file for writing: {}", error->one(FLERR,"Cannot open index file for writing: {}", utils::getsyserror());
utils::getsyserror());
utils::logmesg(lmp,"Writing groups to index file {}:\n",arg[0]); utils::logmesg(lmp,"Writing groups to index file {}:\n",arg[0]);
} }

1
src/EFF/fix_nvt_sllod_eff.cpp
View File

@ -51,6 +51,7 @@ FixNVTSllodEff::FixNVTSllodEff(LAMMPS *lmp, int narg, char **arg) :
modify->add_compute(fmt::format("{} {} tmp/deform/eff", modify->add_compute(fmt::format("{} {} tmp/deform/eff",
id_temp,group->names[igroup])); id_temp,group->names[igroup]));
tcomputeflag = 1; tcomputeflag = 1;
nondeformbias = 0;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */