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Compilation

The program can be installed in any user-defined directory. After copying the distribution file into chosen directory, unpack it:

tar xfvz md527.tar.gz

A new directory md527 arises. Change to this directory.

Before compiling, you may need to change sizes of working arrays defined in the file dimpar.h. The values of parameters depends both of molecular system you want to simulate and on the computer in hands.

The are several Makefiles for different architectures. Choose the most suitable and edit it if necessary. Usually options for optimization can be tuned to improve performance. Then run "make" which invoke one of these Makefiles. The Makefiles differ mostly by compiler used and subroutine to count cpu time.



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Alexander Lyubartsev 2015-02-06