About the LAMMPS install on our clusters

This page contains information related to the installation of LAMMPS on Dilhan. Some of this is relevant also for self-compilation of the code, for those who want to give this a try.

LAMMPS on Carbon

You will notice numerous LAMMPS modules in Carbon

module avail lammps

The default LAMMPS module, follows the standart cmake procedure in the LAMMPS manual .

Loading the miniconda3 module and source the environment is mandatory in order to use python environment.

Compilation procedure with Intel compilers

Note

Some packages such as PLUMED and MSCG requires GSL.

You can install GSL to your user using conda

conda install -c conda-forge gsl

git clone https://github.com/lammps/lammps.git lammps
mkdir lammps/build-intel
cd lammps/build-intel
module purge
module load cmake/3.15.4 compiler/latest mkl/latest openmpi/intel/4.1.1-intel21.2
module load conda/miniconda3
eval "$(/share/apps/miniconda3/bin/conda shell.bash hook)"
CC=mpicc CXX=mpic++ FC=mpif90 cmake ../cmake -D BUILD_MPI=on -D BLAS_LIBRARIES="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl" -D LAPACK_LIBRARIES="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl" -D PKG_BODY=yes -D PKG_CLASS2=yes -D PKG_DIPOLE=yes -D PKG_MANYBODY=yes -D PKG_MC=yes -D PKG_LATTE=yes -D PKG_MLIAP=yes -D PKG_SNAP=yes -D PKG_SPIN=yes -D PKG_PYTHON=yes -D PKG_USER-MOLFILE=yes -D PKG_USER-PHONON=yes -D PKG_USER-REAXC=yes  -D PKG_KSPACE=yes -D PKG_USER-MEAMC=yes -D PKG_USER-PLUMED=yes -D PKG_USER-SMTBQ=yes -D PKG_USER-DIFFRACTION=yes -D FFT=MKL
make

Compilation procedure with PGI compilers

Note

Some packages such as PLUMED and MSCG requires GSL.

You can install GSL to your user using conda

conda install -c conda-forge gsl

git clone https://github.com/lammps/lammps.git lammps
mkdir lammps/build-intel
cd lammps/build-intel
module purge
module load cmake/3.15.4 nvhpc/21.3
module load conda/miniconda3
eval "$(/share/apps/miniconda3/bin/conda shell.bash hook)"
CC=mpicc CXX=mpic++ FC=mpif90 cmake ../cmake -D BUILD_MPI=on -D BLAS_LIBRARIES="-lblas" -D LAPACK_LIBRARIES="-llapack" -D PKG_BODY=yes -D PKG_CLASS2=yes -D PKG_DIPOLE=yes -D PKG_MANYBODY=yes -D PKG_MC=yes -D PKG_LATTE=yes -D PKG_MLIAP=yes -D PKG_SNAP=yes -D PKG_SPIN=yes -D PKG_PYTHON=yes -D PKG_USER-MOLFILE=yes -D PKG_USER-PHONON=yes -D PKG_USER-REAXC=yes  -D PKG_KSPACE=yes -D PKG_USER-MEAMC=yes -D PKG_USER-PLUMED=yes -D PKG_USER-SMTBQ=yes -D PKG_USER-DIFFRACTION=yes L
make