forked from lijiext/lammps
plug memory leaks in USER-PACE
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@ -50,6 +50,8 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1,
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namespace LAMMPS_NS {
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struct ACEImpl {
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ACEImpl() : basis_set(nullptr), ace(nullptr){}
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~ACEImpl() {delete basis_set; delete ace;}
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ACECTildeBasisSet *basis_set;
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ACERecursiveEvaluator *ace;
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};
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@ -93,8 +95,6 @@ PairPACE::PairPACE(LAMMPS *lmp) : Pair(lmp) {
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manybody_flag = 1;
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aceimpl = new ACEImpl;
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aceimpl->ace = nullptr;
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aceimpl->basis_set = nullptr;
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recursive = false;
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scale = nullptr;
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@ -107,8 +107,6 @@ PairPACE::PairPACE(LAMMPS *lmp) : Pair(lmp) {
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PairPACE::~PairPACE() {
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if (copymode) return;
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delete aceimpl->basis_set;
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delete aceimpl->ace;
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delete aceimpl;
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if (allocated) {
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@ -297,6 +295,7 @@ void PairPACE::coeff(int narg, char **arg) {
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char **elemtypes = &arg[3];
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//load potential file
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delete aceimpl->basis_set;
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aceimpl->basis_set = new ACECTildeBasisSet();
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if (comm->me == 0)
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utils::logmesg(lmp,"Loading {}\n", potential_file_name);
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@ -316,6 +315,7 @@ void PairPACE::coeff(int narg, char **arg) {
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// map[i] = which element the Ith atom type is, -1 if not mapped
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// map[0] is not used
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delete aceimpl->ace;
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aceimpl->ace = new ACERecursiveEvaluator();
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aceimpl->ace->set_recursive(recursive);
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aceimpl->ace->element_type_mapping.init(atom->ntypes + 1);
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@ -2,7 +2,6 @@
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lammps_version: 10 Mar 2021
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date_generated: Wed Apr 7 19:29:52 2021
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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pair pace
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pre_commands: ! |
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@ -2,7 +2,6 @@
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lammps_version: 10 Mar 2021
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date_generated: Wed Apr 7 19:30:07 2021
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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pair pace
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pre_commands: ! |
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