ICODE-ADC/lammps
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avoid that print_mode is uninitialized when called from TAD calculation

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Axel Kohlmeyer
2023-01-19 23:56:10 -05:00
parent cf8414d2e4
commit 827d0218db
1 changed files with 2 additions and 3 deletions
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5
src/REPLICA/neb.cpp
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@ -52,8 +52,7 @@ NEB::NEB(LAMMPS *lmp) : Command(lmp), all(nullptr), rdist(nullptr) {}
NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in, int n2steps_in, int nevery_in, NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in, int n2steps_in, int nevery_in,
double *buf_init, double *buf_final) : double *buf_init, double *buf_final) :
Command(lmp), Command(lmp), fp(nullptr), all(nullptr), rdist(nullptr)
fp(nullptr), all(nullptr), rdist(nullptr)
{ {
double delx, dely, delz; double delx, dely, delz;
@ -62,6 +61,7 @@ NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in, int n2step
n1steps = n1steps_in; n1steps = n1steps_in;
n2steps = n2steps_in; n2steps = n2steps_in;
nevery = nevery_in; nevery = nevery_in;
print_mode = DEFAULT;
// replica info // replica info
@ -149,7 +149,6 @@ void NEB::command(int narg, char **arg)
// process file-style setting to setup initial configs for all replicas // process file-style setting to setup initial configs for all replicas
int iarg = 5; int iarg = 5;
int filecmd = 0; int filecmd = 0;
print_mode = DEFAULT;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "final") == 0) { if (strcmp(arg[iarg], "final") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg)