md-ex03 - let neighbor list taking periodic boundary...

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Molecular Dynamics Simulations 2011. Exercise 3: mdmorse . Set- ting initial temperature, building neighborlist. Return by Tue 27.9. at 12:15, exercise session Thu 29.9. at 12:25. You can obtain the mdmorse code here: http://www.helsinki.f/nanocarbon/courses/md2011/material/code For ex3/ 1. (8 p) Complete the subroutine SetTemperature() in physical.f90/.c in the code mdmorse . This also requires completing the subroutine generat- ing Gaussian random numbers. You may use the solutions to the previous exercises as help. Check your code by compiling and running mdmorse . The routine GetTemperature() (which is already provided) should return about twice the input value initialT . 2. (12 p) Complete the subroutine UpdateNeighbourlist() in neighbourlist.f90/.c in mdmorse . The subroutine should generate a Ver-
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Unformatted text preview: let neighbor list taking periodic boundary conditions into account. You don’t need to use a linked list. Hint: when the subroutine outputs the number of neighbors in the end, the answer should be 78.00 with the input Fles provided in the test directory. When coding, keep the subroutine parameters as they are given. This makes it easier (For the assistant) to test them in the original code. Return the source fles physical.f90/.c and neighbourlist.f90/.c and the relevant parts oF the output. When returning the subroutines, the minimum requirement is that each subroutine compiles on a standard Unix/Linux system with gfortran -c filename.f90 in ±ortran or cc -c filename.c in C. Subroutines which do not compile give 0 p....
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  • Winter '12
  • Kotakoski
  • Subroutine, Molecular dynamics, subroutine parameters, subroutine SetTemperature, subroutine UpdateNeighbourlist

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