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7.9 LAMMPS
Hua Xu edited this page Nov 28, 2023
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use spack to install lammps
spack install lammps^[email protected]^mpi
- Write a lammps script with name in.file
# LAMMPS input script with dump command example
# Initialization
units lj
dimension 3
boundary p p p
atom_style atomic
# Create a simple simulation box
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
# Set mass and potential interactions
mass 1 1.0
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
# Define dump command to output particle positions
dump 1 all custom/adios 100 dump.atom id type x y z
# Run the simulation
velocity all create 1.0 87287 loop geom
fix 1 all nve
timestep 0.005
run 1000
In this script, the dump is used to export the information in file with adios2 type output. After that, run the following command with the same directory in this script
lmp -in in.file
You can have multiple options to run lammps
lmp_serial -in in.file
lmp_serial < in.file
lmp -in in.file
lmp < in.file
/path/to/lammps/src/lmp_serial -i in.file
mpirun -np 4 lmp_mpi -in in.file
mpiexec -np 4 lmp -in in.file
mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file
mpiexec -n 6 /usr/local/bin/lmp -in in.file
- write a deployment script in jarvis-cd
- add coesu-adapter path to it
export PATH=~/coeus-adapter/build/bin/:$PATH
export LD_LIBRARY_PATH=~/coeus-adapter/build/bin:$LD_LIBRARY_PATH
- create a pipeline for lammps