This directory and its sub-directories contain machine Makefiles for LAMMPS. The use of machine Makefiles and their settings are discussed in Section 2 of the manual.

If you are new to LAMMPS, try one of the files in this directory first.

Then you can try files in the sub-directories with more options you may need, or that are specific to a machine you are running on.

If none of the existing files work, you can edit a file in either directory to create your own customized Makefile.machine. Put it in the USER directory if you want to avoid conflicts with the Makefiles distributed with LAMMPS.

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This directory has two generic Makefiles which should work as-is on many platforms.

Makefile.mpi assumes MPI is installed on your machine Makefile.serial build without MPI for serial execution (single core)

Makefile.mpi builds with the mpicxx wrapper provided with all MPI installations. It uses a default compiler (the one MPI was built with) and should work with whatever version of MPI is installed (OpenMPI, MPICH, vendor, etc).

Makefile.serial builds without MPI, using the GNU g++ compiler. It uses the dummy MPI library in src/STUBS, which you can pre-build via "make stubs" in the src dir. See Makefile.serial_icc in the OPTIONS dir for the same thing using the Intel icc compiler instead of g++.

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The OPTIONS directory has several Makefiles that extend either Makefile.mpi or Makefile.serial to enable use of different compilers, different MPIs, or several package and command options that LAMMPS supports.

Makefile.serial_icc = build without MPI for serial execution (single core)

The fftw, jpg, and png Makefiles are the same as Makefile.mpi except they each add settings for commonly used options (FFTW, JPG, PNG) to illustrate how they can be added to any Makefile.

What about OPTIONS and MACHINES and CUSTOM/USER

Makefile.fftw = add FFTW support to Makefile.mpi for long-range Coulombics Makefile.jpg = add JPG support to Makefile.mpi for dump image command Makefile.png = add PNG support to Makefile.mpi for dump image command

Makefile.intel Makefile.intel_offload Makefile.kokkos_omp Makefile.kokkos_cuda Makefile.kokkos_phi

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The MACHINE sub-directory has many Makefiles, each of which has been setup for a specific kind of machine or a specific supercomputer.

Examples include

Makefile.mac Macintosh Makefile.xe6 Cray XE6 Makefile.bgp IBM BG/Q Makefile.stampede U Texas "stampede" machine