Inquiry about lammps box/relax option

Changho Hong

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Dec 22, 2019, 10:55:44 PM12/22/19

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To whom it may concern,

Hi, This Hong studying crystal structrue prediction with USPEX and LAMMPS.

I modified INPUT,Specific and Submission so that I ran EX04 succesfully. I tried a modified run which uses my own machine-learning potential and it went also well.

What my question is whenever I tried tri option in box/relax command in LAMMPS, USPEX says the run was with error. If and only if runs with iso option in box/relax command went well.

Is this behavior intentional? if it is, could you explain why it is?

yulan han

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Mar 23, 2021, 11:55:24 AM3/23/21

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To whom it may concern,

Hi, This Lan studying crystal structrue prediction with USPEX10.4 and LAMMPS.

I am exactly having this same problem...Did anybody solve this problem already... I can only run successfuly when I set iso option in box/relax command? But I want to fix the box unchanged.

Any leads will be appreciated.

Thank you

Ankur Gupta

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Feb 16, 2022, 3:23:40 PM2/16/22

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I am facing the same problem. I would also like to use the "aniso" option to perform simulated annealing. Has anyone found a solution for this yet?

Best,

Ankur

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