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lammps is a molecule dynamic application. | ||
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# Installation | ||
# Install LAMMPS | ||
use spack to install lammps | ||
``` | ||
spack install lammps^adios2@2.9.0^mpi | ||
``` | ||
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# Download LAMMPS Example scripts | ||
download the lammps script example | ||
``` | ||
git clone https://github.com/simongravelle/lammps-input-files.git | ||
``` | ||
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# Run the LAMMPS | ||
choose a example in lammps-input-files, for example, 2D-lennard-jones-fluid. | ||
In 2D-lennard-jones-fluid folder, run the following command | ||
``` | ||
lmp -in input.lammps | ||
``` | ||
# Run the LAMMPS with ADIOS | ||
In 2D-lennard-jones-fluid folder/input.lammps, change the following code: | ||
``` | ||
thermo 1000 | ||
dump mydmp all atom 1000 dump.lammpstrj | ||
run 20000 | ||
``` | ||
to | ||
``` | ||
thermo 1000 | ||
dump mydmp all atom/adios 1000 dump.lammpstrj | ||
run 20000 | ||
``` | ||
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