Fix memory leak in pair python (1b07a4ed) · Commits · 郑智淋 / lammps

src/PYTHON/pair_python.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -181,6 +181,7 @@ void PairPython::compute(int eflag, int vflag)
		error->all(FLERR,"Calling 'compute_force' function failed");
		}
		fpair = factor_lj*PyFloat_AsDouble(py_value);
		Py_DECREF(py_value);

		f[i][0] += delx*fpair;
		f[i][1] += dely*fpair;
		@@ -194,6 +195,7 @@ void PairPython::compute(int eflag, int vflag)
		if (eflag) {
		py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
		evdwl = factor_lj*PyFloat_AsDouble(py_value);
		Py_DECREF(py_value);
		} else evdwl = 0.0;

		if (evflag) ev_tally(i,j,nlocal,newton_pair,
		@@ -467,6 +469,7 @@ double PairPython::single(int i, int j, int itype, int jtype, double rsq,
		error->all(FLERR,"Calling 'compute_force' function failed");
		}
		fforce = factor_lj*PyFloat_AsDouble(py_value);
		Py_DECREF(py_value);

		py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
		if (!py_value) {
		@@ -476,6 +479,7 @@ double PairPython::single(int i, int j, int itype, int jtype, double rsq,
		error->all(FLERR,"Calling 'compute_energy' function failed");
		}
		double evdwl = factor_lj*PyFloat_AsDouble(py_value);
		Py_DECREF(py_value);

		Py_DECREF(py_compute_args);
		PyGILState_Release(gstate);