Regarding glue potential

OpenKIM
1

Dear all,

I want to do a simulation with Glue potential for Al. I want to reproduce some results.

I want potential file compatible with lammps for Glue potential published in 1994.

I am new to Lammps so can anyone please help me?

Thanks in Advance

2

Hello--

I assume you are referring to the Ercolessi and Adams potential for Al. This potential is available in OpenKIM here:

https://openkim.org/dev-kim-item/EAM_Dynamo_Ercolessi_Adams_Al__MO_123629422045_003

To use it, follow the instructions to install and use the potential with LAMMPS here:

https://openkim.org/kim-api/

Best wishes,

Ellad Tadmor

3

Hi , i follow all instruction given in that link also .

i downloaded that potential file from there.

now in lammps i used

make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"
 this command and 
build lammps with kim package but still it gives me error

pair_style unkown.

step for my installation are

$ tar Jxvf kim-api-v1.9.3.txz

 $ cd kim-api-v1.9.3
 $ ./configure
 $ make
 $ sudo make install

then for model 

$ kim-api-v1-collections-management install system --sudo Glue_Ercolessi_Adams_Al__MO_324507536345_001

after that

make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"

make yes-kim
make serial 

i know this is very basic question but i an new in this.

thanks in advance
4

Hello,

This all looks essentially correct. Can you send a copy of your input script?

Ryan

5

Hi all,

I’m unsure what the problem with installation is that Mathur is encountering, but I would recommend using EAM_Dynamo_Ercolessi_Adams_Al__MO_123629422045_003 rather than Glue_Ercolessi_Adams_Al__MO_324507536345_001, as the latter tends to segfault quite frequently. They may use slightly different spline interpolations, but it looks like they’ve given almost exactly the same results for the cases where it hasn’t segfaulted.

Dan

6

Hi Ryan,

Here I am attaching my script.

Thanks.

Hi Daniel,

Thanks for the suggestion. I will surely see that.

stage1.txt (2.16 KB)

7

Hi Mathur,

Your script looks ok. I don't see anything wrong with what you have described. So, I'm not sure where the break-down is happening.

Can you start the whole set up again from scratch and copy all the terminal i/o (the commands you type and their resulting output)? If you could send that information, it would likely be very helpful in diagnosing your issue.

Cheers,

Ryan

8

Thanks you so much for your time. I will try it again from scratch.