Building LAMMPS with Arm Compiler

Overview Before you begin Procedure Related information


  1. Download the LAMMPS source from the LAMMPS repository, unpack the tarball, and change into the unpacked lammps-11Aug17 directory:

    tar zxf lammps-11Aug17.tar.gz
    cd lammps-11Aug17/
  2. Download the Makefile.arm_openmpi and Makefile.arm_serial Makefiles from the LAMMPS Gitlab page.

  3. Copy the downloaded Makefile.arm_openmpi and Makefile.arm_serial Makefiles to the src/MAKE/OPTIONS directory of the unpacked LAMMPS package.

    cp </path/to/>Makefile.arm_openmpi src/MAKE/OPTIONS
    cp </path/to/>Makefile.arm_serial src/MAKE/OPTIONS

    replacing </path/to/> with the path to your downloaded Makefiles.

  4. Configure your environment for Arm Compiler and Arm Performance Libraries:

    module load Generic-AArch64/<Linux_dist>/<dist_version>/arm-hpc-compiler-18.0/armpl/18.0.0

    replacing <Linux_dist> and <dist_version> with your respective Linux distribution and version, respectively. For example, for RHEL v7.3:

    module load Generic-AArch64/RHEL/7.3/arm-hpc-compiler-18.0/armpl/18.0.0
  5. Change to the src directory:

    cd src
  6. Build Open MPI and serial versions of LAMMPS using the lmp_arm_openmpi and lmp_arm_serial Makefiles, respectively:

    • For a basic build, use:
      make -j 64 arm_openmpi
      make clean-all
      cd STUBS
      cd ../
      make arm_serial
    • To build a more complete set of packages, use:
      make yes-std
      make no-lib make -j 64 arm_openmpi make clean-all cd STUBS make cd ../ make -j 64 arm_serial

      Note: These instructions do not build packages requiring external libraries. The executables lmp_arm_openmpi and lmp_arm_serial are produced.

Previous Next