Vasp.5.4.4.tar.gz 🎁 🆕

FC = ifort FCL = mpiifort -mkl

If you derive scientific results using vasp.5.4.4.tar.gz, follow these best practices:

Containerize: Use Singularity/Apptainer to create a container of your exact build:

singularity build vasp544.sif sandbox/ vasp_std

Standard vasp.5.4.4.tar.gz does NOT include GPU acceleration (that came with 6.x and VASP-GPU). If you need GPU, you must use a specialized fork or the official VASP-GPU license. Version 5.4.4 is primarily CPU-bound.

The included testsuite/ verifies correctness: vasp.5.4.4.tar.gz

cd testsuite
make test

Expected outcome: ~95%+ tests pass (some may fail due to floating-point tolerances or missing POTCARs).

By default, VASP 5.4.4 compiles as pure MPI. To enable OpenMP (shared memory) for multi-threaded nodes: Add -D_OPENMP to CPP_OPTIONS and -qopenmp to FFLAGS. Then set OMP_NUM_THREADS at runtime.

Best for a forum, GitHub readme, or lab group guide. FC = ifort FCL = mpiifort -mkl If

Subject: How to Compile vasp.5.4.4.tar.gz on Modern Clusters

So you’ve received the vasp.5.4.4.tar.gz archive from your PI or the VASP portal. Before you start compiling, here is a quick checklist to ensure your build runs efficiently on modern hardware.

Step 1: The Makefile Version 5.4.4 changed the compilation game by introducing the makefile.include system. You no longer need to edit the main Makefile directly. Copy makefile.include.linux_intel (or the appropriate template for your architecture) to the root directory and name it makefile.include. Standard vasp

Step 2: Compiler Flags If you are building on a cluster with Intel CPUs, stick with the Intel compilers (mpiifort).

Step 3: Libxc Integration VASP 5.4.4 was one of the first versions to play nicely with external libraries for meta-GGAs. If you plan on using SCAN or other advanced functionals, ensure you link the libxc library in your makefile.

Common Error: If you get a segmentation fault immediately upon running, it is usually an OpenMP conflict. Try setting: export OMP_NUM_THREADS=1 in your submission script, or recompile with -qopenmp flags removed if you don't need threading.

Happy computing!