LAMMPS

Additions / Flavours

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There are different versions of LAMMPS available on the systems of the institute. To get a list off all Style options compiled with the particular executable, call:

lmp_g++ -h

To run LAMMPS with MPI - module load mpi/openmpi-x86_64) before calling lmp_g++ .

Installing LAMMPS on the WW8 system with make

Got to the directory, where you want install. You can get LAMMPS from its git via

module load mpi/openmpi-x86_64
git clone -b unstable https://github.com/lammps/lammps.git mylammps
cd mylammps
git tag -l

Here you look for the stable release or patch which you want to use. Copy the exact tag. Let's say, you are interested in the stable release stable_22Aug2018.

git checkout tags/stable_22Aug2018

To install LAMMPS you can do it via a make-file or via Cmake. If you don't do anything special like extending the code, the second option is yours to take. Go into the src directory (assuming you are in the LAMMPS directory here called mylammps).

cd src/

and execute

make clean-all
make ps

The first command cleans old rubbish which may have been there. The second gives you the list of all available modules and with which LAMMPS will be build. If you want LAMMPS to be build with a module, include it via

make yes-<MODUL NAME>

When you finally added all modules you want execute

make --trace -j N makefile_name

N is the numbers of processors to compile and makefile_name is part of the name of the make file found in the folder MAKE. – trace writes all static linked libraries. Ideally you store the outcome of make to a file. Check which libraries are (dynamically) linked by ldd <name of LAMMPS exe> and also store this.

Installing VORONOI package

Go to /lib/voronoi and use python install.py -b. Add the package in the usual make process to the list of packages.

Packages for lmp_avx2 on Student Computers (Currently not available due to Fedora 34)

ASPHERE:BOOL=ON BODY:BOOL=ON CLASS2:BOOL=ON COLLOID:BOOL=ON COMPRESS:BOOL=ON CORESHELL:BOOL=ON DIPOLE:BOOL=ON GRANULAR:BOOL=ON KSPACE:BOOL=ON LATTE:BOOL=ON MANYBODY:BOOL=ON MC:BOOL=ON MISC:BOOL=ON MOLECULE:BOOL=ON OPT:BOOL=ON PERI:BOOL=ON POEMS:BOOL=ON PYTHON:BOOL=OFF QEQ:BOOL=ON REPLICA:BOOL=ON RIGID:BOOL=ON SHOCK:BOOL=ON SNAP:BOOL=ON SPIN:BOOL=ON USER-DIFFRACTION:BOOL=OFF USER-INTEL:BOOL=ON USER-MOLFILE:BOOL=ON USER-OMP:BOOL=ON USER-PHONON:BOOL=OFF USER-REAXC:BOOL=ON USER-SMD:BOOL=ON VORONOI:BOOL=OFF ASPHERE-MODIFIED:INTERNAL=ON BODY-MODIFIED:INTERNAL=ON CLASS2-MODIFIED:INTERNAL=ON COLLOID-MODIFIED:INTERNAL=ON COMPRESS-MODIFIED:INTERNAL=ON CORESHELL-MODIFIED:INTERNAL=ON DIPOLE-MODIFIED:INTERNAL=ON GRANULAR-MODIFIED:INTERNAL=ON KSPACE-MODIFIED:INTERNAL=ON LATTE-MODIFIED:INTERNAL=ON MANYBODY-MODIFIED:INTERNAL=ON MC-MODIFIED:INTERNAL=ON MISC-MODIFIED:INTERNAL=ON MOLECULE-MODIFIED:INTERNAL=ON OPT-MODIFIED:INTERNAL=ON PERI-MODIFIED:INTERNAL=ON POEMS-MODIFIED:INTERNAL=ON QEQ-MODIFIED:INTERNAL=ON REPLICA-MODIFIED:INTERNAL=ON RIGID-MODIFIED:INTERNAL=ON SHOCK-MODIFIED:INTERNAL=ON SNAP-MODIFIED:INTERNAL=ON SPIN-MODIFIED:INTERNAL=ON USER-INTEL-MODIFIED:INTERNAL=ON USER-MOLFILE-MODIFIED:INTERNAL=ON USER-OMP-MODIFIED:INTERNAL=ON USER-REAXC-MODIFIED:INTERNAL=ON USER-SMD-MODIFIED:INTERNAL=ON

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