Vasp 5.4.4 Installation Fixed -
Which and version do you plan to use (Intel oneAPI or GCC)?
Maintenance and reproducibility
Patches and version notes
Run a benchmark like the PbTiO3 example. Compare timing with published benchmarks for your hardware. A well-optimized VASP should achieve >50% of peak flops.
Download the vasp.5.4.4.tar.gz archive from the VASP Portal (requires a valid license) and extract it using tar -zxvf vasp.5.4.4.tar.gz . vasp 5.4.4 installation
gunzip patch.5.4.4.16052018.gz patch -p0 < ../patch.5.4.4.16052018
: Inside the VASP directory, copy the appropriate Intel template from the arch/ folder to the top-level directory and name it makefile.include :
mpirun -np 4 /path/to/your/vasp.5.4.4.pl2/bin/vasp_std
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 Which and version do you plan to use (Intel oneAPI or GCC)
Opening the file, Elena began mapping out her environment. She checked her paths. mpiifort and mkl were loaded and ready to go. But VASP 5.4.4 was a creature of a slightly different era, and a known phantom haunted its setup.
Intel Math Kernel Library (MKL) providing BLAS, LAPACK, ScaLAPACK, and BLACS.
| Problem | Solution | |---------|----------| | cannot open file libifcore.a | Switch from ifort to mpiifort in FC and FCL | | Precompiler errors with -Duse_collective | Comment out that line – not needed in 5.4.4 for most HPC setups | | scalapack not found | Explicitly add -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 | | GPU build fails | Use -DOPENACC only if using NVHPC; else build CPU-only first |
: Many users apply specific stability patches (e.g., patch.5.4.4.16052018 ) to fix known bugs in the initial 5.4.4 release. 2. Configuration ( makefile.include ) A well-optimized VASP should achieve >50% of peak flops
Here are some typical errors and their solutions:
Now, edit the makefile.include file in a text editor (e.g., nano , vim , or vi ). This is the most critical step.
FFLAGS = -O2 -assume byterecl -xHost -heap-arrays 64 OFLAG = -O2 OFLAG_IN = $(OFLAG) DEBUG = -O0 -g -traceback
A licensed copy (typically vasp.5.4.4.tar.gz ).
If you only require a specific version, you can target it individually: make std make gam make ncl Use code with caution.