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Thread: OPTIMA: New application is deployed!

  1. #1
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    OPTIMA: New application is deployed!

    Looks like we need a project sub folder, and RSS feed set up.

    New application is deployed!
    October 03, 2014, 20:00 MSD
    OPTIMA@home now hosts new application aimed at fitting parameters of the Tersoff potential. Molecular dynamics (MD) is often used for modeling various properties of crystals. The essence of this method consists in the numerical solution of the differential equations describing motion of atoms in the crystal lattice to determine the steady state. For molecular-dynamic computations, you must know the potential - a function that determines the interaction energy of atoms in the lattice. Modern potentials used in the simulations contain several parameters. Specific parameter values determine what concrete material is modeled. For example, for silicon, this will be one set, for diamond another etc. The project is aimed at fitting parameter values of the potential in order to achieve known material properties (energy of the lattice cell, the components of the elastic modulus etc.). Then this potential will be used for molecular dynamics simulation. To identify potential parameters we solve the problem of minimizing the variance of the values of the properties obtained by using the potential from known values. This task is to generate a large sequence of initial approximations, from which further methods local search is a (local) minimum. Next, from the obtained values we select tuples with objective values less than the specified precision.
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  2. #2
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    Re: OPTIMA: New application is deployed!

    Question: Which class does this project fit into? Optimization is a function of math but this project has focused on materials Molecular dynamics and their ability to exchange/store/transfer energy.

    Edit: Well no answer so I went with math category.
    Last edited by Fire$torm; 10-04-14 at 08:49 PM.


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  3. #3
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    Re: OPTIMA: New application is deployed!

    Yeah, I had a hard time too. I guessed physics, but no idea really.

    THANKS!
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  4. #4
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    Re: OPTIMA: New application is deployed!

    Is this something we should hit hard for FB because it hasn't hit 2 million yet?

  5. #5
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    Re: OPTIMA: New application is deployed!

    Quote Originally Posted by Sphynx View Post
    Is this something we should hit hard for FB because it hasn't hit 2 million yet?

    Only if you can run Linux ... I tried it this morning.

    CNT and LAF are both on it.


  6. #6
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    Re: OPTIMA: New application is deployed!

    Hadn't noticed that. Guess I'll try them on the vms tonight.
    Edit: I turned on vm remotely and there is no work available.
    Last edited by Sphynx; 10-05-14 at 01:36 PM.

  7. #7
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    Re: OPTIMA: New application is deployed!

    I managed to get some in (completely by accident).
    6r39 7r199



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