In this post, I am going to have some comments on the compilation of VASP 5.4.4 with Wannier90 3.1.0.

For those who are familiar with VASP, in order to include the interface to Wannier90, one needs to specify:

• '-DVASP2WANNIER90' pre-compiler flag to interface with version 1.
• '-DVASP2WANNIER90v2' pre-compiler flag to interface with version 2 (from VASP 5.4.4).

(In addition to the linking with Wannier90 library libwannier.a, see here for details).

How about the pre-compiler flag for the interface to version 3?

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Recently, I have built Open MPI version 4.0.4 with the Intel Parallel Studio XE 2018 (icc, icpc and ifort version 18.0.6.243) on macOS Sierra 10.12.6. The compilation and installation were successful with the following commands:

./configure --prefix=/usr/local CC=icc CXX=icpc F77=ifort FC=ifort
make all
sudo make install

However, when I try to compile a simple MPI FORTRAN program with mpifort, I always get the following error:

Undefined symbols for architecture x86_64:
  "_ompi_buffer_detach_f08", referenced from:
      import-atom in libmpi_usempif08.dylib
ld: symbol(s) not found for architecture x86_64

It is worth to note that by default, Open MPI will attempt to build all 3 Fortran bindings: mpif.h, the "mpi" module, and the "mpi_f08" module. So what is the problem here and how to fix it?

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LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular dynamics program from Sandia National Laboratories. Below you can find the step-by-step instructions on how to install LAMMPS on OS X Mavericks.

• System Version: OS X 10.9.3
• LAMMPS Version: 1-Feb-2014
• FORTRAN Compiler: Intel FORTRAN Composer XE (version 14.0.2)
• C++ Compiler: Intel C++ Composer XE (version 14.0.2)
• BLAS, LAPACK, FFTW: Intel MKL (version 11.1)
• MPI Library: OpenMPI (version 1.8.1)

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