[gmx-developers] size of out->f array

Mark Abraham mark.j.abraham at gmail.com
Tue Jun 30 22:22:24 CEST 2015


This is "just" like std::vector. There's a number of elements in the array
and a size to the storage. Reallocation is something you want to avoid
(particularly for high-performance multi-threaded code), so you
over-allocate the size when you first know the number, and hope you will
never need to re-allocate.


On Tue, Jun 30, 2015 at 10:03 PM Sikandar Mashayak <mashayak at votca.org>

> Hi,
> I am a bit confused about length/size of the out->f , x, and q arrays.
> Looking at the data structures in the nbnxn_pairlist.h, there are two size
> related variables, natoms and nalloc. And in nbnxn_atomdata.c, when f, x,
> and q arrays are reallocated they are passed nalloc*stride size value. Does
> that mean the actual size is nalloc*stride or natoms*stride? Also, I
> noticed nalloc and natoms may not be the same.
> Thanks,
> Sikandar
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