make all
mpirun -np 4 ./vasp_std
She scrolled down to the compiler flags. There it was: -openmp .
VASP 5.4.4 allows you to build three different binary flavors depending on your simulation needs: vasp 5.4.4 installation
#!/bin/bash #SBATCH --nodes=2 #SBATCH --ntasks-per-node=128 #SBATCH --time=10:00:00 #SBATCH --job-name=Si_bulk
vasp_ncl : The non-collinear version required for calculations involving spin-orbit coupling (SOC) or non-collinear magnetism. To compile all three versions simultaneously, execute: make all Use code with caution.
After installation, run a simple benchmark (e.g., 32‑atom silicon supercell). Compare: make all mpirun -np 4
: The destination directory for the compiled vasp_std , vasp_gam , and vasp_ncl binaries. 3. Step-by-Step Installation Process Installing VASP.5.X.X - VASP Wiki
Because VASP (Vienna Ab-initio Simulation Package) is distributed as source code, achieving a successful compilation depends heavily on tailoring the makefile.include template to match your system's hardware architecture and software stack.
Copy the most common Intel/Linux template to the root folder: cp arch/makefile.include.linux_intel ./makefile.include Use code with caution. To compile all three versions simultaneously, execute: make
CPP = fpp -f_com=no -free -w0 $ $(FUFFIX) $ $(SUFFIX) $(CPP_OPTIONS)
Ensure your makefile.include uses fft3dlib.o from VASP’s own library, not generic FFTW. The template above already uses the optimized internal FFT.