[gmx-developers] Inconsistent force calculating result between generic kernel and interaction-specific kernel?

[francesco oteri]

H Mark,
I had a similar problem recently and, eventually, I figured out the cause
was the compiler version.
I was using gcc4.1 and my problem got solved using a more recent version.
Actually, this issue
in the website is clearly stated. So, which compiler are you using?
Could you report an example of inconsistency?

Francesco


2013/6/8 Mark Abraham <mark.j.abraham at gmail.com>

>
>
>
> On Sat, Jun 8, 2013 at 1:44 AM, Mark Tianwu Zang <zangtw at gmail.com> wrote:
>
>> Dear all,
>> I have inserted only a few lines after update() in md.c to monitor how
>> forces change after every step. My codes are very simple, just like:
>>
>> for i=0 to md->nalloc
>>  fprintf f[i][0], f[i][1], f[i][2]
>>
>
> That seems like the hard way to do it, with nstfout available in the .mdp
> file.
>
> However, I found the results of my output become quite different after
>> exporting GMX_NB_GENERIC=1, which means the forces calculated by generic
>> kernel and interaction-specific kernel are not the same. I am a little
>> confused now.. It this phenomena quite normal or I ignored something
>> important?
>>
>
> AFAIK the generic kernel should serve as a reference for the
> interaction-specific kernels. If not, there might a problem to fix. Hard to
> say without context.
>
> Mark
>
> Thanks a lot!
>> -Mark
>>
>>
>>
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-- 
Cordiali saluti, Dr.Oteri Francesco
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