Hi,
I am working to develop compute functions to calculate correlation functions. As I am looking through compute_chunk functions to find examples to base my compute functions on, I found that most compute_chunk.cpp (compute_com_chunk.cpp: https://github.com/lammps/lammps/blob/c0ace4aa4bd9bca56f5507f253eb59ca368828b8/src/compute_com_chunk.cpp ; compute_dipole_chunk.cpp: https://github.com/lammps/lammps/blob/c0ace4aa4bd9bca56f5507f253eb59ca368828b8/src/compute_dipole_chunk.cpp ; compute_angmom_chunk.cpp: https://github.com/lammps/lammps/blob/c0ace4aa4bd9bca56f5507f253eb59ca368828b8/src/compute_angmom_chunk.cpp) has a memory->destroy() and a memory->create() function within their respective allocate() functions in order to change the size of the arrays to fit the per-chunk values.
However, compute_msd_chunk.cpp (https://github.com/lammps/lammps/blob/c0ace4aa4bd9bca56f5507f253eb59ca368828b8/src/compute_msd_chunk.cpp) does not have a memory->destroy() within its allocate() function.
I was wondering if there is a reasoning for this? Would it be possibly due to that compute_msd_chunk.cpp has a initial value at t=0 to calculate MSD?
Sincerely,
Max