NEEMP:Compilation & Running: Difference between revisions

Revision as of 11:00, 20 June 2016

waiting for instructions on how to retrieve the executable file

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 introduce a tree representation of NEEMP's main directory to assist the user in the examples understanding.

NB: the examples directory contains all the files employed in the NEEMP:examples section. src directory has not been expanded to improve the readability.

/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

@@ Line 1: / Line 1: @@
-To compile '''NEEMP''', simply run <code>make</code> 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 <code>make neemp-gnu</code>. 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 <code>./neemp</code>. For instance, to get information about basic usage, use:
+<span style="color:#FF0000"> waiting for instructions on how to retrieve the executable file </span>
+'''NEEMP''' can then be run simply by calling the command <code>./neemp</code>. For instance, to get information about basic usage, use:
 <code>~/neemp/$ ./neemp --help</code>