C program for MC simulations applied to Lennard Jones clusters only.
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dSFMT
doc/html
include
plugins
src
utils
.gitignore
.travis.yml
CMakeLists.txt
Doxyfile
LICENSE.txt
README.md
clean.sh
input_file.inp

README.md


mc_LJ


C program for MC simulations applied to Lennard Jones clusters only.

Build Status

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COMPILE & INSTALL


A C compiler compatible with the C99 standard or newer is required.

Be sure to have CMAKE installed (http://www.cmake.org/), available on most repositories.

Tested compilers: * gcc 4.6.3 and newer versions * clang 3.4 and newer versions * icc 15.0.1

Create a build directory and move to that directory:

  • mkdir build && cd build

For buildind a debug or release (default) version :

  • cmake -DCMAKE_BUILD_TYPE=Debug ..
  • cmake -DCMAKE_BUILD_TYPE=Release ..

Debug builds are slower but useful when debugging with gdb or valgrind.

Then, once cmake built a Makefile, just execute :

  • make

For a verbose make, use :

  • make VERBOSE=1

Please never edit this autogenerated Makefile, edit the CMakeLists.txt instead.

For specifying another compiler on linux (for example clang or Intel icc):

  • CC=clang cmake ..
  • CC=icc cmake ..

It is possible for the user to define custom energy functions using the Lua scripting language (http://www.lua.org/). See input_file.inp and the ./plugins directory for more details.

For enabling Lua plugins files use when compiling:

  • cmake -DUSE_LUA=1 ..

You will most probably have to edit the CMakeLists.txt file for adding paths to the Lua include and library directories. For best performances you can use the LuaJIT implementation : http://luajit.org/


DOCUMENTATION


Check the doc directory that contains programming documentation.

For updating the documentation, run doxygen in the current directory (http://www.doxygen.org)


LICENSING (all files excepted subdirectory dSFMT)


Copyright (c) 2011-2015, Florent Hedin, Markus Meuwly, and the University of Basel. All rights reserved.

The 3-clause BSD license is applied to this software.

See LICENSE.txt


NOTE CONCERNING dSFMT


This project uses as random numbers generator the dSFMT code : http://www.math.sci.hiroshima-u.ac.jp/~m-mat/MT/SFMT/

All files in the subdirectory dSFMT are licensed with a 3-clause BSD license and copyrighted as following : Copyright (C) 2007,2008 Mutsuo Saito, Makoto Matsumoto and Hiroshima University. All rights reserved.

See dSFMT/LICENSE_dSFMT.txt