himanshugoel2797 / LAMMPS-Study

Scripts relating to experiments with LAMMPS molecular dynamics simulations

LAMMPS Experiments

setup_env.sh scripts sets up lammps install via conda, creating a new 'lammps' environment, which can be used using: conda activate lammps

VMD can be used to visualize results: https://www.ks.uiuc.edu/Research/vmd/alpha/

tut01 is from: https://lammpstutorials.github.io/tutorials/tutorial01.html Output file is dump.lammpstrj, visualize using:

vmd dump.lammpstrj

Building for Cori

module load cmake
module load intel
module load openmpi
git clone -b release https://github.com/lammps/lammps.git mylammps
cd mylammps
mkdir build
cd build
wget -O voro_build-prefix/src/voro++-0.4.6.tar.gz https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
wget -O Eigen3_build-prefix/src/eigen-3.4.0.tar.gz https://download.lammps.org/thirdparty/eigen-3.4.0.tar.gz
cmake -C ../cmake/presets/most.cmake ../cmake -D BUILD_MPI=yes -D LAMMPS_MACHINE=custom -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpic++ -DCMAKE_Fortran_COMPILER=mpifort -DPKG_BROWNIAN=yes
make -j32
make install

Path to executable:

~/.local/bin/lmp_custom