Re: [AMBER] Error: "System must be very inhomogeneous"

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Tue, 2 Jul 2019 05:16:38 +0000

It might, that depends on the initial distribution and composition of course. It might also be a problem with parameters used.

Having no idea about what you are trying to simulate, which steps you've taken so far or if something has worked previously, well without knowing more about the details it is hard to guess.

Assuming that you’ve reproduced this problem using different initial system starting coordinates and find nothing “visually” that would explain the observed behaviour. Try changing the composition of the system, remove/exchange components and see if you can figure out what might be causing the observed problem.

Best regards
// Gustaf


> On 1 Jul 2019, at 18:33, Lucas Bandeira <bandeiralucas97.gmail.com> wrote:
>
> Thank you very much for your replies.
>
> I didn't see anything wrong in the VMD.
>
> About the system, I'm simulating EDLs. So, does it make sense if the system
> is not homogeneous, because of the layers?
>
> Sincerely yours,
>
> Lucas Bandeira
>
>
> On Sun, Jun 30, 2019 at 9:28 AM David Case <david.case.rutgers.edu> wrote:
>
>> On Sat, Jun 29, 2019, Lucas Bandeira wrote:
>>>
>>> I performed a NVT phase production simulation and the following message
>>> appeared to me:
>>>
>>> ***** Processor 6
>>> ***** System must be very inhomogeneous.
>>> ***** Readjusting recip sizes.
>>> In this slab, Atoms found: 928 Allocated: 926
>>
>> Other general recommendation is to run many fewer MPI threads (or
>> perhaps just in serial mode) until the system becomes better
>> equilibrated (if it does.) Certainly, visualize your system to see if the
>> distribution of atoms is non-uniform in an unexpected way.
>>
>> ....dac
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 01 2019 - 22:30:03 PDT
Custom Search