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handle uninitialized data access issues and out-of-bounds access for single element calculations

This commit is contained in:
Axel Kohlmeyer 2019-03-04 18:01:55 -05:00
parent 0d1524526a
commit 6ed8fbbd51
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 13 additions and 8 deletions
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21
src/USER-SMTBQ/pair_smtbq.cpp
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@ -405,7 +405,13 @@ void PairSMTBQ::read_file(char *file)
verbose = 1;
verbose = 0;
// open file on all processors
coordOxBB = 0.0;
coordOxBulk = 0.0;
coordOxSurf = 0.0;
ROxBB = 0.0;
ROxSurf = 0.0;
// open file on all processors
FILE *fp;
fp = force->open_potential(file);
if ( fp == NULL ) {
@ -455,14 +461,12 @@ void PairSMTBQ::read_file(char *file)
// load up parameter settings and error check their values
if (nparams == maxparam) {
maxparam += DELTA;
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
nparams = maxparam = num_atom_types;
params = (Param *) memory->create(params,maxparam*sizeof(Param),
"pair:params");
maxintparam += m;
intparams = (Intparam *) memory->srealloc(intparams,(maxintparam+1)*sizeof(Intparam),
maxintparam = m;
intparams = (Intparam *) memory->create(intparams,(maxintparam+1)*sizeof(Intparam),
"pair:intparams");
}
for (i=0; i < num_atom_types; i++)
params[i].nom = (char*) malloc(sizeof(char)*3);
@ -839,7 +843,8 @@ void PairSMTBQ::read_file(char *file)
}
//A adapter au STO
ncov = min((params[0].sto)*(params[0].n0),(params[1].sto)*(params[1].n0));
for (i=1,ncov=params[0].sto*params[0].n0; i < nparams; ++i)
ncov = min(ncov,(params[1].sto)*(params[1].n0));
if (verbose) printf (" Parametre ncov = %f\n",ncov);
if (verbose) printf (" ********************************************* \n");