Homework2 - MSE 4270/6270: Introduction to Atomistic...

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1 MSE 4270/6270: Introduction to Atomistic Simulations, Fall 2011 Homework #2 – Running a simulation with MSE627-MD Objective: Become familiar with the MSE627-MD code, pick an appropriate timestep for integration, understand the partitioning of the thermal energy between the potential and kinetic energies, and think about the melting process under conditions of constant volume. 1. Compile the code using the makefile. You do not need to edit makefile if you compile the code at blue.unix.virginia.edu. To execute the makefile type make . One advantage of using a makefile is that if you edit one routine you do not have to recompile everything. * You should end up with an executable mse627 . The executable will appear in the same directory where the source code is. 2. Create directory for the simulation, copy all input files (from hw2-input directory) and the executable to this directory. I made an FCC crystal of 5 × 5 × 5 unit cells ( Ar.data ) for you. It is composed of 500 atoms. Parameters for Lennard-Jones potential are chosen to be appropriate for Ar ( ε = 0.0103 eV and σ = 3.405 Å as defined in Eftab_pair.f ). You should be able to run the program without making any changes to the input files. Before running the code, you should create a subdirectory data in the directory where you are running the code (see the last line of md.rc ). 3.
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Homework2 - MSE 4270/6270: Introduction to Atomistic...

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