Compilation (example targets)
OBJECTS = vasp_fftwarg.o winwav.o crecommend.o fock_glow.o tsubrot.o INCS = -I$(MKLROOT)/include/fftw Use code with caution. 5. Compiling the VASP Binaries
: The make all command compiles the standard ( vasp_std ), gamma-point only ( vasp_gam ), and non-collinear ( vasp_ncl ) versions in sequence. The build process can take from 20 minutes to over an hour, depending on your system's resources. vasp 5.4.4 installation
This comprehensive guide covers everything from system prerequisites to post-installation testing for both Intel (OneAPI) and Open-Source (GNU/OpenMPI) environments. 1. Pre-installation Requirements
For example, add this line to your ~/.bashrc or submission script: Compilation (example targets) OBJECTS = vasp_fftwarg
Open makefile.include in a text editor and verify or modify the following key parameters to align with Intel OneAPI:
Extract your licensed VASP pseudopotential tarballs into these respective directories for easy structural access during job configurations. Troubleshooting Common Compilation Errors 1. catastrophic error: cannot open source file "fftw3.f" The compiler cannot find the FFTW include files. The build process can take from 20 minutes
tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 gunzip ../patch.5.4.4.16052018.gz patch -p0 < ../patch.5.4.4.16052018 Use code with caution. 2. Configure the makefile.include
ls ../vasp_std, gam, ncl
If you only require a specific version, you can compile it individually: make std make gam make ncl Use code with caution. Speeding up Compilation