Atomistic simulations for the non-expert ctd:

  1. These calculations take quite a long time and require a reasonable amount of memory. Typically, on a Pentium with at least a giga memory one gets a few real picoseconds in 24 hours for 2000 atom samples with classical potentials.

  2. We prefer to write our own c or fortran 95 code for LINUX nowadays, but canned codes like LAMMPS also good.

  3. Supercomputers are great, commodity clusters also work. Any CPU thats around helps if it has enough memory.
    TAMNUN is PERFECT for these types of calculations.

  4. The codes can be parallelised with different parts of the sample on different machines if there are good communications. Trivial parallelization, running different realizations on different processors is also good.

  5. Sometimes we switch off the dynamics and use the same potentials for static simulations, e.g. with Metropolis Monte Carlo to find a minimum energy state or a groundstate. Also can use simulated tempering etc.