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Re: [lammps-users] Installing lammps on a Mac using homebrew
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Re: [lammps-users] Installing lammps on a Mac using homebrew


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 6 Jul 2017 18:39:56 -0400



On Thu, Jul 6, 2017 at 5:08 PM, Padmanabhan, Venkat <vpadmanabhan@...6970...> wrote:
I am trying to install lammps on my iMac using the homebrew option. Everything works fine with the standard install. However, when I try to install lammps with the user-packages, it completely ignores the option. 

​please contact the homebrew-science folks about this. you can find them on github at: ​https://github.com/Homebrew/homebrew-science

axel.

 

Specifically, I need the user-netcdf package (I already have the netcdf libraries installed). I guess the mpi option is redundant as it installs the parallel version without the “--with-mpi” option. However, it ignores the “--enable-user-netcdf” option.

Any help would be greatly appreciated.

Thanks,
Venkat
(LAMMPS user since 2007)

Please see below:


brew install lammps --HEAD --with-mpi --enable-user-netcdf
==> Installing lammps from homebrew/science
Warning: homebrew/science/lammps: this formula has no --enable-user-netcdf option so it will be ignored!
Warning: homebrew/science/lammps: this formula has no --with-mpi option so it will be ignored!
==> Using Homebrew-provided fortran compiler.
This may be changed by setting the FC environment variable.
==> Checking out branch master
==> make -f Makefile.gfortran
==> make -f Makefile.gfortran
==> make -f Makefile.g++
==> make yes-standard
==> make no-gpu
==> make no-kim
==> make no-user-omp
==> make no-kokkos
==> make no-mscg
==> make mac
==> make mac mode=shlib
==> python install.py /usr/local/Cellar/lammps/HEAD-78533e2_1/lib/python2.7/site
Warning: homebrew/science/lammps dependency gcc was built with a different C++ standard
library (libstdc++ from clang). This may cause problems at runtime.
==> Caveats
You should run a benchmark test or two. There are plenty available.

  cd /usr/local/share/lammps/bench
  lammps -in in.lj
  # with mpi
  mpiexec -n 2 lammps -in in.lj

The following directories could come in handy

  Documentation:
  /usr/local/share/lammps/doc/Manual.html

  Potential files:
  /usr/local/share/lammps/potentials

  Python examples:
  /usr/local/share/lammps/python-examples

  Additional tools (may require manual installation):
  /usr/local/share/lammps/tools

To use the Python module with Python, you may need to amend your
PYTHONPATH like:
  export PYTHONPATH=/usr/local/lib/python2.7/site-packages:$PYTHONPATH

==> Summary
🍺  /usr/local/Cellar/lammps/HEAD-78533e2_1: 4,062 files, 215.7MB, built in 6 minutes 34 seconds







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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.