Use of VASP pre-compiled binaries

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Use of VASP pre-compiled binaries

VASP (Vienna ab-initio Simulation Package) is

VASP (Vienna ab-initio Simulation Package) is an ab initio simulation package using plane wave basis and PAW pseudopotentials,

A paid license is required to use it.

 

 

The ISSP supercomputer provides license holders with pre-compiled binaries of VASP as well as other physical properties applications.

 

License holders who wish to use compiled binaries should apply for registration according to the following application procedure.

 

If a license holder downloads the source code from the VASP Portal and installs and uses the software himself/herself, he/she does not need to apply for registration.

 

 

How to Apply for User Registration

Users must purchase their own VASP license in order to use the software.

VASP6 is not available for users who have a license for VASP5 only.

 

 

If you wish to use VASP compiled binaries, please send the following items,

including your name and e-mail address registered as a licensee with the VASP group,

to center_at_issp.u-tokyo.ac.jp (change _at_ to @).

——————————————
Subject: Application for VASP registration
 
ID 、name（English）：

User’s e-mail address：
※ID” is a user ID in the ISSP supercomputer system.
※The e-mail address should be the one registered in the VASP Portal.
——————————————

After confirming the license status with the VASP administrator, we will set the VASP to be ready for use and contact you with instructions on how to use it.

Please note that you can download the VASP source code based on the license

you have obtained and build and use it yourself without going through the above procedures.

 

 

How to use VASP pre-compiled binaries

※To use VASP compiled binaries on a ISSP supercomputer,
   you need to apply for registration to the VASP group at the ISSP supercomputer center.

 

※As of Tuesday, 2023/04/04, on System B (ohtaka) and System C (kugui),
   the previously installed versions of Intel compilers and related libraries
   have been removed from the module list, and the latest version of Intel compiler,
   Intel oneAPI Intel oneAPI has been introduced as the latest version of Intel compiler.
   Below is a description of what is supported by the new Intel oneAPI.
   Please note that previous VASP binaries may not run properly now.


The “makefile.include” used for compilation is stored in the following directory.

　/home/issp/vasp/makefile.include


※VASP6 in particular can cause some problems at runtime.

   For problems, see

　ohtaka, /home/issp/vasp/makefile.include/vasp.6.4.1_hybrid/memo_install_issues.txt

　kugui,  /home/issp/vasp/makefile.include/vasp.6.4.1_cpu_hybrid/memo_install_issues.txt

　etc. Please be careful when using these files.

 

Compiled binaries are stored in the following directories:

　ohtaka, VASP5: /home/issp/vasp/vasp5/vasp.5.4.4.pl2_inteloneapi/bin
　ohtaka, VASP6: /home/issp/vasp/vasp6/vasp.6.4.1_hybrid/bin
　kugui,  VASP5: /home/issp/vasp/vasp5/vasp.5.4.4.pl2_cpu_inteloneapi/bin
　kugui,  VASP6: /home/issp/vasp/vasp6/vasp.6.4.1_cpu_hybrid/bin

 

A sample executable script is provided in the following directories.

　ohtaka, VASP5: /home/issp/vasp/vasp5/vasp.5.4.4.pl2_inteloneapi/sample
　ohtaka, VASP6: /home/issp/vasp/vasp6/vasp.6.4.1_hybrid/sample
　kugui,  VASP5: /home/issp/vasp/vasp5/vasp.5.4.4.pl2_cpu_inteloneapi/sample
　kugui,  VASP6: /home/issp/vasp/vasp6/vasp.6.4.1_cpu_hybrid/sample

Copy the file to your /home or /work directory and execute it as

　(ohtaka) $ sbatch sub.sh
　(kugui)  $ qsub sub.sh

and so on.

For more information on creating VASP inputs, see http://www.vasp.at


Please do not copy the VASP executable binary provided by the ISSP system and make it available to other users.
This is a serious violation of the license.
Please also note that ISSP supercomputer system cannot be held responsible

for the results of the execution of the VASP, as is the case with the VASP provider.
=======================================================

For questions other than those related to the purchase of licenses or matters
specific to the ISSP system, please contact the VASP GROUP:

http://www.vasp.at
 
For matters specific to ISSP, please contact
center-apps_at_issp.u-tokyo.ac.jp