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restore a removed check + print some warnings only once

This commit is contained in:
mkanski 2019-04-01 17:04:09 +02:00
parent adbc64b45e
commit 799c16a8b2
2 changed files with 4 additions and 2 deletions
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2
src/USER-REAXC/reaxc_ffield.cpp
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@ -148,6 +148,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
c = Tokenize( s, &tmp );
/* Sanity checks */
if (c == 2 && !lgflag)
control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'");
if (c < 9) {
control->error_ptr->all(FLERR,"Inconsistent ffield file");

4
src/USER-REAXC/reaxc_init_md.cpp
View File

@ -91,13 +91,13 @@ void Init_Taper( control_params *control, storage *workspace )
swa = control->nonb_low;
swb = control->nonb_cut;
if (fabs( swa ) > 0.01)
if (fabs( swa ) > 0.01 && control->me == 0)
control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" );
if (swb < 0) {
control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff");
}
else if( swb < 5 ) {
else if( swb < 5 && control->me == 0) {
char errmsg[256];
snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb );
control->error_ptr->warning( FLERR, errmsg );