MKL linking order incorrect. Solution: Link sequential MKL libraries in the right order: -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm
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This is the standard for best performance.
: Linear algebra libraries (Intel MKL or OpenBLAS)
Maintenance and reproducibility
# Compiler and Linker FC=mpiifort FCL=$(FC)
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Add -DMPI_BLOCK=131072 for better GPU-MPI performance. Use NCCL (NVIDIA Collective Communications Library) by adding -DUSENCCL .
module-whatis "VASP 5.4.4"
# Compilers and Linkers FC = mpiifort FCL = mpiifort CC = icc CXX = icpc # Compiler Flags FFLAGS = -free -names lowercase -assume byterecl -w -xHOST # Intel MKL Integration (Scalapack, BLAS, LAPACK, FFTW) MKL_PATH = $(MKLROOT) BLAS = LAPACK = BLACS = -lmkl_blacs_intelmpi_lp64 SCALAPACK = $(MKL_PATH)/lib/intel64/libmkl_scalapack_lp64.a $(BLACS) INCS = -I$(MKL_PATH)/include/fftw OBJECTS = vasp_ini.o external_mpi.o mpi.o mpimy.o mpi_struct.o \ lowlib.o myid.o mysort.o blas.o lapack.o scalapack.o \ lib1dobj.o fft3dmpi.o fft3dlib.o Use code with caution. Option B: Using the GNU Toolchain (GCC/Gfortran + OpenMPI)
Intel OneAPI (recommended) or GNU Compiler Collection (GCC). MPI Library: OpenMPI or Intel MPI.
make all
The non-collinear version required for spin-orbit coupling (SOC) calculations. vasp 5.4.4 installation
This will generate vasp_std in the bin/ directory. To build the other versions:
VASP 5.4.4 uses a template-based configuration system. You must copy a template from the directory to the root as makefile.include Knowledge Base: Anvil User Guide: Build your own VASP 5
Create an empty directory and set up the four core VASP input files: INCAR , POSCAR , POTCAR , and KPOINTS . 2. Run a Parallel Test
Open makefile.include and adjust the paths to your MKL/MPI libraries if they are not in the default locations. Typical edits include: MKL linking order incorrect
Replace /path/to/vasp.5.4.4/ with the actual absolute path of your VASP installation folder. Save the file and reload your shell configuration: source ~/.bashrc Use code with caution. Step 6: Running a Test Calculation
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.