cd /opt/intel/compilers_and_libraries_2019.3.199/linux/mkl/interfaces/fftw3xf make libintel64
Useful references (official/community)
gam : A version optimized strictly for gamma-point-only calculations (doubles performance for large single-point systems).
If you only want to build a specific version, use: vasp 5.4.4 installation
VASP 5.4.4 utilizes a centralized configuration file named makefile.include to manage compiler flags and library paths. Copy the template that matches your system architecture to the root directory. Option A: Using the Intel Toolchain (Recommended)
Check with grep "energy without entropy" OUTCAR – you should see reasonable numbers.
The build system for VASP 5.4.4 relies on a high-level makefile and specific architecture files. 1. Extract the Source Code Knowledge Base: Anvil User Guide: Installing applications cd /opt/intel/compilers_and_libraries_2019
This command will create the vasp.5.4.4.pl2 directory.
Upon successful completion, the compiled binaries will be generated inside the bin/ directory ( bin/vasp_std , bin/vasp_gam , bin/vasp_ncl ). 6. Post-Installation Steps
The output should display the VASP header information and exit with an error regarding missing INCAR files, confirming that the runtime environment is sound. Common Troubleshooting Steps Option A: Using the Intel Toolchain (Recommended) Check
To compile all three versions simultaneously, execute the following command: make all Use code with caution.
Prepare your installation directory and extract the source archive.
: You must possess a valid VASP license to download the source code.