VASP on Caviness

For building VASP version 6, please review building VASP 6 on Caviness/DARWIN documentation. Please see VASP: Dynamic MPI_BLOCK patch as this patch modifies the source code to dynamically-allocate the four arrays according to the integer-valued VASP_MPI_BLOCK environment variable, with the compiled-in MPI_BLOCK acting as the default.

The build procedures with complete example build files for VASP on Caviness have been prepared and copied at /opt/shared/vasp for baseline builds of 5.3.2 and 5.4.1. You can find the build instructions in the README.md file for each of the respective directories.

[traine@login01 ~]$ cd /opt/shared/vasp
[traine@login01 vasp]$
[traine@login01 vasp]$
[ssunkara@login01 vasp]$ ls -l
total 22
drwxr-sr-x 4 frey sysadmin    5 Sep 26 15:57 5.3.2
drwxr-sr-x 2 frey sysadmin    4 Sep 26 15:32 5.4.1
-rw-r--r-- 1 frey sysadmin 2167 Sep 26 15:22 README.md
-rw-r--r-- 1 frey sysadmin  807 Sep 26 15:29 vasp.vpkg_yaml