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

[Sikandar Mashayak]

Thanks Mark,

In that case, if I were to copy the data from out->f to another array (say
real *ftmp) then the size of the ftmp must be nbat->nalloc*fstride.

Thanks,
Sikandar

On Tue, Jun 30, 2015 at 2:22 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

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