[ase-users] Genetic algorithm- new structures

[Mina Taleblou]

Dear Steen,
Thanks for your reply.

1. Both structures have the same id and gaid and  relaxed=0. However, the
first time structure was relaxed until the forces became less the
threshold. Once I did: db.update(id, relaxed=1), but it did not help.

2. Regarding structures that do not relax and disperse, I attach the code.
Also, two images of the first and last step are attached, since traj file
is large to send.

Regards.

On Mon, Dec 14, 2020 at 11:55 AM Mina Taleblou <taleblou.mina at gmail.com>
wrote:

> 1. Both structures have the same id and gaid and  relaxed=0. However, the
> first time structure was relaxed until the forces became less the
> threshold. Once I did: db.update(id, relaxed=1), but it did not help.
>
> 2. Regarding structures that do not relax and disperse, I attach the code.
> Also, two images of the first and last step are attached, since traj file
> is large to send.
>
> Regards.
>
> On Mon, Dec 14, 2020 at 10:44 AM Steen Lysgaard <stly at dtu.dk> wrote:
>
>> Hi Mina,
>>
>> Can you check that the structures that start re-relaxing really has a row
>> in the db with the same gaid and the key-value-pair relaxed=1?
>>
>> If that is the case you can send the main and relax scripts for the GA,
>> otherwise it's hard to tell what is going on. Looking at your optimization
>> log it seems that the starting structures or optimization procedure are way
>> off.
>>
>> Best regards,
>> Steen
>> ________________________________________
>> From: ase-users-bounces at listserv.fysik.dtu.dk <
>> ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Mina Taleblou via
>> ase-users <ase-users at listserv.fysik.dtu.dk>
>> Sent: Monday, December 14, 2020 9:26:33 AM
>> To: ase-users at listserv.fysik.dtu.dk
>> Subject: [ase-users] Genetic algorithm- new structures
>>
>> Dear all,
>> Hello.
>>
>> I am using the ASE genetic algorithm and quantum espresso as the
>> calculator.
>> I run the code in parallel on marconi100.
>> 1. Recently, when I run the code the genetic algorithm starts relaxing
>> the older structures (even structures that have been already successfully
>> relaxed) instead of creating new structures, using the same IDs. This way
>> reaching global minima is not possible.
>> 2. There are many cases that after 149 steps, jobs are stopped with
>> memory error 'slurmstepd: error: Detected 1 oom-kill event(s) in step
>> 1872160.batch cgroup'. A log file showing the large forces is attached.
>>
>> I would appreciate your help.
>>
>> --
>> Mina Taleblou
>> [
>> https://my-email-signature.link/signature.gif?u=483990&e=126354219&v=b3a6b9e9699071245f95ca4fc597a90723b0ae408bcc351ec8fe6ddc71545508
>> ]
>>
>
>
> --
> *Mina Taleblou*
>


-- 
*Mina Taleblou*
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