NEEMP:Compilation & Running

To compile NEEMP, simply run make in its main directory. Compilation requires Intel C/C++ Compiler (version 13 and above) and Intel Math Kernel Library (version 11 and above) present in the system. If the required software is not available, NEEMP still can be compiled only using GCC by invoking make neemp-gnu. Note that this version provides worse performance than the default one and it should be used only as a fall-back option. After successful compilation, binary neemp is created in the main directory. NEEMP can then be run simply by calling the command ./neemp. For instance, to get information about basic usage, use:

~/neemp/$ ./neemp --help

Click on the link to see the complete options list.

Before proceeding in the description of NEEMP's modes, here we quickly display a tree representation of NEEMP's main directory in order to assist the user examples' understanding.

/neemp
├── examples
│   ├── charges.chg
│   ├── ElemBond.par
│   ├── Element.par
│   ├── NOTES
│   ├── set01.sdf
│   ├── set02.sdf
│   └── set03.sdf
├── LICENCE
├── Makefile
├── misc
│   ├── template
│   ├── valgrind-suppresions
│   └── web-update.sh
├── README
└── src [28 entries exceeds filelimit, not opening dir]