NEEMP:Compilation & Running: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
Click on the link to see the complete [[NEEMP:Options | options list]]. | Click on the link to see the complete [[NEEMP:Options | options list]]. | ||
Before proceeding in the description of '''NEEMP''''s modes, here we | Before proceeding in the description of '''NEEMP''''s modes, here we display 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 [[examples]] section. ''src'' has not been expanded to improve the readability. | |||
<nowiki> | <nowiki> | ||
/neemp | /neemp | ||
| Line 23: | Line 24: | ||
│ └── web-update.sh | │ └── web-update.sh | ||
├── README | ├── README | ||
└── src | └── src | ||
</nowiki> | </nowiki> | ||
Revision as of 13:58, 13 June 2016
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 display 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 examples section. src 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