genbox or NS does not return allocated memory
When inserting ~1000 small molecules with genbox -ci, the program uses increasingly more memory until
it crashes with an out-of-memory error.
The system size is only about 10k atoms, so the neighborlists shouldn't be particularly large.
#1 Updated by David van der Spoel almost 14 years ago
The problem is that the neighborlist is reallocated at each step, I've tried to
find why and also to free the memory but without success. Maybe it's good to
wait with fixing this until 4.0.
Of course a workaround is to run genbox a couple of times.