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