Problem in running two combined simulation using checkpoint

[Arpan Saha]

Dear all,

When I am running two simulation program at a time in a single input file (Field-cool & curie-temp or hysteresis) using checkpoints,  it is showing

 "Error: Mismatch between number of atoms in checkpoint file (6912) and number of generated atoms (5324). Exiting."

But when I first run the field-cool program saving the checkpoint and then run the combined one, it is running without error but giving random results, like I am giving 20K temp steps but it is taking 5 times automatically. What is the issue I am not able to find and resolve. If someone helps looking at my input file, it would really be helpful for me as a new VAMPIRE user.

One more question, can it be possible in vampire to set orientation of any material as we grow epitaxial thin films in particular crystallographic direction like (001) or (111)? If yes, then how? I am attaching the material file.

Anticipating help from the community.

Regards,
Arpan

[gabo...@gmail.com]

With regards to your defining a material with a particular crystallographic orientation question, that is potentially possible.  You could look into using a unit cell file (ucf) [1] for that.

There are different software tools that exist that might be helpful for that.

One tool mentioned in a past post at [2] is cif2cell [3].  Another tool called structeditor was mentioned in a previous post at [4].

Though, Atomsk looks looks like it has a nice tutorial at [5].  However, since it looks like Atomsk outputs a .xsf file.  You might need VESTA [6] to read the .xsf and output a .cif file.  The .cif data (lattice parameters and atomic positions) could manually be taken to help create a .ucf file, but you could also look at instead trying to use cif2ucf [7].

One VAMPIRE limitation that you may have be wary of though is the non-orthogonal cell issue which was described in more detail at [8,9].

[1] https://www.youtube.com/watch?v=aS_I8clpGq8

[2] https://groups.google.com/g/vampire-users/c/MSiXrWvsYUQ/m/s_roHcFcCgAJ

[3] https://github.com/torbjornbjorkman/cif2cell

[4] https://groups.google.com/g/vampire-users/c/WxXYhyBYels/m/yJhA7J4KBAAJ

[5] https://atomsk.univ-lille.fr/tutorial_orient.php

[6] https://jp-minerals.org/vesta/en/

[7] https://github.com/xbunax/cif2ucf

[8] https://groups.google.com/g/vampire-users/c/ubgiSq3X9AY/m/PgNtvEnECQAJ

[9] https://groups.google.com/g/vampire-users/c/1ia4uMNhsFA/m/PltPe3FuBgAJ

Kind Regards,

Gavin

VAMPIRE user

[Arpan Saha]

Dear Gavin,

Thank you so much for your kind help and valuable resources you provided. I will surely try to apply this in my work.

Could you kindly help me a bit in my first question regarding checkpoints? I actually have gone through several discussions about checkpoint in this group but I failed to find out what's wrong in my case. If you can please spend a few minutes looking at my input file, it will really be helpful.

 Suggestion or advice from anyone is highly appreciated.

Regards,
Arpan

[Richard Gonyea]

I am not interested

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[Richard Evans]

Hi Arpan,

For the checkpoints, there is usually only a problem if there is a change in the structure, eg different unit cell size, system size, creation attributes, or when running on different numbers of CPUs. I suggest using the diff command to see what is different between the two input/material files. 

There is an FCC111 crystal structure you can use, but as Gavin says in general its a custom job to implement that.

All the best,

Richard