Cause: Fortran 2008/2018 strictness in newer compilers (gfortran 10+, ifx).
Solution:
Once the compilation finishes, check for the executables in the bin/ directory:
If these files exist, the installation was likely successful. You should run a small test calculation (e.g., a single-point energy calculation for a Silicon unit cell) to ensure the output is physically reasonable and no runtime errors occur. vasp 5.4.4 installation
VASP 5.4.4 requires you to specify the FFTW library path.
Example for Intel MKL linking:
MKL_PATH = /opt/intel/compilers_and_libraries/linux/mkl FFTW_PATH = $(MKL_PATH)/interfaces/fftw3x
BLAS = -L$(MKL_PATH)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK = SCALAPACK = $(MKL_PATH)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKL_PATH)/lib/intel64/libmkl_intel_lp64.a $(MKL_PATH)/lib/intel64/libmkl_core.a $(MKL_PATH)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lm
| Component | Minimum Version | Notes |
|-----------------|----------------------------|-----------------------------------------|
| Linux OS | CentOS 7 / Ubuntu 20.04 | Other distributions work similarly |
| Compiler | Intel 2020 / GCC 9+ | Intel provides better performance |
| MPI | Intel MPI 2020 / OpenMPI 4 | For distributed memory parallelism |
| BLAS/LAPACK | MKL 2020 / OpenBLAS 0.3 | Intel MKL recommended |
| FFTW | 3.3.8 | Must be built with MPI support |
| Python | 3.6+ | For vaspkit and post‑processing |
| 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 | If these files exist, the installation was likely successful
PREC_F77 = -fdefault-real-8 -fdefault-double-8
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) If these files exist