The coordinates and velocities of the test atom were left uninitialized.
This, on my machine, occasionally caused NbLibIntegratorTests to
timeout, getting stuck indefinitely inside `put_atoms_in_box` function.
topologyBuilder.addParticleTypesInteractions(interactions);
Topology topology = topologyBuilder.buildTopology();
- std::vector<Vec3> x(numAtoms);
- std::vector<Vec3> v(numAtoms);
- std::vector<Vec3> f(numAtoms);
-
- f[0][XX] = 1.0;
- f[0][YY] = 2.0;
- f[0][ZZ] = 0.0;
+ std::vector<Vec3> x(numAtoms, { 0.0, 0.0, 0.0 });
+ std::vector<Vec3> v(numAtoms, { 0.0, 0.0, 0.0 });
+ std::vector<Vec3> f(numAtoms, { 1.0, 2.0, 0.0 });
Box box(100);