Add Open MPI to Use LATBOLTZ package

I have installed open mpi from the open mpi website. I have extracted from the zip file and installed it successfully. As I understand it, what I need to do now is add open mpi to my path and LD_Library_path environment variable. I’m not sure how to proceed with this. The purpose of installing this is to enable the latboltz package which needs to be run with an MPI.

Any pointers in the right direction is appreciated.

Please provide more information.

  • What operating system are you running on and what kind of machine?
  • What LAMMPS version are you trying to compile?
  • What compilation method are you using?
  • Have you successfully compiled version without MPI?
  • What makes you think that you need to compile/install MPI from source?

Ubuntu 20.04 LTS
cmake 3.20.0
I am trying to do fluid dynamic problems, so I need the latboltz package which requires MPI. When I downloaded and extracted MPI, I tried going to a new build file and typed
cmake -D PKG_MPI=yes …/cmake
Error message:

– Running check for auto-generated files from make-based build system
CMake Error at /usr/local/share/cmake-3.20/Modules/FindPackageHandleStandardArgs.cmake:230 (message):
Could NOT find MPI (missing: MPI_CXX_FOUND)
Call Stack (most recent call first):
/usr/local/share/cmake-3.20/Modules/FindPackageHandleStandardArgs.cmake:594 (_FPHSA_FAILURE_MESSAGE)
/usr/local/share/cmake-3.20/Modules/FindMPI.cmake:1741 (find_package_handle_standard_args)
CMakeLists.txt:314 (find_package)

Ubuntu has packages for MPI. If you install the packages mpi-default-bin and mpi-default-dev (and whatever dependent packages they pull in) you should be good. No need to compile from source and make your life more complicated than necessary.

BTW: a list of packages to install on different Linux machines can be gathered from looking at the .def files in the tools/singularity folder. Those are our recipes to build containers for testing LAMMPS and building the manual. So if you install all of those packages you should be able to build most of LAMMPS.