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fix memory leaks in pair style meam/spline

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This commit is contained in:
Axel Kohlmeyer
2020-08-11 20:25:35 -04:00
parent dff8a50a46
commit 68d94f9b59
1 changed files with 21 additions and 0 deletions
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21
src/USER-MISC/pair_meam_spline.cpp
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@ -57,6 +57,7 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp)
nelements = 0; nelements = 0;
elements = NULL; elements = NULL;
map = NULL;
Uprime_values = NULL; Uprime_values = NULL;
nmax = 0; nmax = 0;
@ -65,6 +66,14 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp)
comm_forward = 1; comm_forward = 1;
comm_reverse = 0; comm_reverse = 0;
phis = NULL;
Us = NULL;
rhos = NULL;
fs = NULL;
gs = NULL;
zero_atom_energies = NULL;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -332,6 +341,8 @@ void PairMEAMSpline::allocate()
allocated = 1; allocated = 1;
int n = nelements; int n = nelements;
memory->destroy(setflag);
memory->destroy(cutsq);
memory->create(setflag,n+1,n+1,"pair:setflag"); memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(cutsq,n+1,n+1,"pair:cutsq");
@ -339,14 +350,21 @@ void PairMEAMSpline::allocate()
//Change the functional form //Change the functional form
//f_ij->f_i //f_ij->f_i
//g_i(cos\theta_ijk)->g_jk(cos\theta_ijk) //g_i(cos\theta_ijk)->g_jk(cos\theta_ijk)
delete[] phis;
delete[] Us;
delete[] rhos;
delete[] fs;
delete[] gs;
phis = new SplineFunction[nmultichoose2]; phis = new SplineFunction[nmultichoose2];
Us = new SplineFunction[n]; Us = new SplineFunction[n];
rhos = new SplineFunction[n]; rhos = new SplineFunction[n];
fs = new SplineFunction[n]; fs = new SplineFunction[n];
gs = new SplineFunction[nmultichoose2]; gs = new SplineFunction[nmultichoose2];
delete[] zero_atom_energies;
zero_atom_energies = new double[n]; zero_atom_energies = new double[n];
delete[] map;
map = new int[n+1]; map = new int[n+1];
for (int i=0; i <= n; ++i) map[i] = -1; for (int i=0; i <= n; ++i) map[i] = -1;
} }
@ -470,6 +488,9 @@ void PairMEAMSpline::read_file(const char* filename)
if (nelements < 1) if (nelements < 1)
error->one(FLERR, "Invalid number of atomic species on" error->one(FLERR, "Invalid number of atomic species on"
" meam/spline line in potential file"); " meam/spline line in potential file");
if (elements)
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
elements = new char*[nelements]; elements = new char*[nelements];
for (int i=0; i<nelements; ++i) { for (int i=0; i<nelements; ++i) {
ptr = strtok(NULL," \t\n\r\f"); ptr = strtok(NULL," \t\n\r\f");