Help modify Makefile

Dear lammps community,

I am attempting to install the atomistica package with lammps. The installation instructions can be found in the README.LAMMPS.md file on the hyperlink I have linked. The process involves adding a link flag and paths to atomistica headers in the lammps makefile before building lammps. I don’t have much experience with makefiles but when I built a code coupled with lammps as a library, for example, I would simply add something like -L/path/to/lammps/library in the compile command. However the lammps makefile is much more involved and I’m having difficulty understanding it. Could someone tell me where I would add the -L and -I options for a lammps executable, mpi build? I am using lammps-16Mar18 version. Thank you,

Abdullah

Dear lammps community,

I am attempting to install the atomistica package with lammps. The
installation instructions can be found in the README.LAMMPS.md file on the
hyperlink I have linked. The process involves adding a link flag and paths
to atomistica headers in the lammps makefile before building lammps. I don't
have much experience with makefiles but when I built a code coupled with
lammps as a library, for example, I would simply add something like
-L/path/to/lammps/library in the compile command. However the lammps
makefile is much more involved and I'm having difficulty understanding it.
Could someone tell me where I would add the -L and -I options for a lammps
executable, mpi build? I am using lammps-16Mar18 version. Thank you,

wouldn't that be a question better asked in an "atomistica" forum or
mailing list or similar?

axel

Since the modifications need to be made on the lammps makefile, and the makefiles may change from version to version, I thought this question would be better asked here in the lammps community. Seems like a general enough question about lammps to me, how to add library/header links the lammps makefile for a specific type of lammps build? But I will try to reach out to the author of atomistica as well then.

Abdullah

Since the modifications need to be made on the lammps makefile, and the
makefiles may change from version to version, I thought this question would
be better asked here in the lammps community. Seems like a general enough
question about lammps to me, how to add library/header links the lammps
makefile for a specific type of lammps build? But I will try to reach out to
the author of atomistica as well then.

the general instructions for how to modify makefiles are in the LAMMPS manual.
while the makefiles themselves have occasionally small changes, the
way how you have to modify them has not changed in many years.

to give more specific advice about how to integrate atomistica, one
has to know atomistica.

axel.

So I managed to get atomistica running. You pointing me to the manual at least helped me realize that the correct file I should be modifying is one of the makefiles in the /src/MAKE directory. I ended up copying Makefile.mpi to Makefile.ampi, modifying the new file as per the example in the atomistica package then running “make ampi” from lammps /src directory. Thought I’d mention it in case anyone else faces this issue.

Thanks,
Abdullah