Install pARTn for VASP 5.4.4

Note

For VASP versions higher than 5.4.4, please contact us.

VASP-5.4.4/pARTn Interface

1. Create (or copy) your makefile.include inside the VASP root path.

2. Run the configure of pARTn, giving the flag --with-vasp, and the path VASP_PATH= to the root directory of VASP:

   cd /path/to/artn-plugin
   ./configure --with-vasp VASP_PATH=/path/to/vasp
   

   At the end of configure, you should get all further instructions pronted on the screen. They should be pretty much as follows:

3. Compile the pARTn library

   make lib
   

4. Optionally you might be instructed to patch the vasp code, which includes copying the needed interface file to vasp source, adding it to the list of objects, and appending library path to your makefile.include:

   make patch-vasp
   

   The inverse command is to unpatch vasp:

   make unpatch-vasp
   

5. Then you will likely need to recompile vasp:

   cd /path/to/vasp
   make std
   

Now you are ready to launch!

What does the configure do?

The configure script performs several things for VASP:

1. attempts to extract the FCL compiler from the makefile.include, which is used to compile VASP;

2. copies the interface file /artn-plugin/ENGINES/VASP/ARTn_VASP.F into the VASP source: /path/vasp/src/;

3. inserts the objects into /path/vasp/src/.objetcs;

4. inserts a call to ARTN_VASP into the /path/vasp/src/main.F;

5. and adds the library and include paths to the makefile.include.

Note

Presently, the pARTn-VASP interface requires pARTn to be compiled with the same compiler as VASP (this will change soon enough).

Note

Intel compiler: If you compile with the option -check all you have to add the option -check nouninit to remove the SPAM of MemorySanitizer

Use in VASP

To use pARTn with VASP, the keyword ARTN_is_active = TRUE should be set in the INCAR file, and also the parameters:

IBRION = -1
ISYM = 0
POTIM = 0
ARTN_is_active = TRUE