LAMMPS_wrapper makes LAMMPS calculation easier by using POSCAR directly with simple INPUT files. If you activate the calculation type you want to do, LAMMPS_wrapper converts INPUT and POSCAR files internally. LAMMPS_wrapper supports oneshot calculation, relaxation, NEB method, dynamical matrix calculation, and NVT MD simulation. Be free from writing complex input files and tedious conversion between POSCAR and LAMMPS data format!
- CMake >= 3.13
- LAMMPS >= 23Jun2022
- Build LAMMPS as shared library. [link]
cd lammps
mkdir build; cd build
cmake ../cmake -D BUILD_SHARED_LIBS=yes -D PKG_REPLICA=yes PKG_PHONON=yes
cmake --build . --target install
- Build
LAMMPS_wrapper
. Please check compiler type inCMakeLists.txt
.
cd LAMMPS_wrapper
mkdir build; cd build
cmake ../src
cmake --build .
For oneshot, relaxation, NEB, dynamical matrix, and NVT MD simulation, single POSCAR file is needed.
mpirun -np $numproc ./LAMMPS_wrapper POSCAR
For NEB calculation, two POSCAR files are needed.
mpirun -np $numproc ./LAMMPS_wrapper POSCAR_initial POSCAR_final
$numproc
stands for the number of CPU cores in parallel computation.
- NELEMENT [integer]
- NELEMENT is the number of elements
- ATOM_TYPE [strings]
- ATOM_TYPE is the symbols of elements
- PAIR_STYLE [strings]
- PAIR_STYLE stands for the pair style in LAMMPS input.
- PAIR_COEFF [strings]
- PAIR_COEFF stands for the pair coeff in LAMMPS input.
- ONESHOT [0/1]
- ONESHOT determines whether oneshot calculation runs.
- ATOM_RELAX [0/1]
- ATOM_RELAX determines whether atomic coordinates are optimized.
- CELL_RELAX [0/1]
- CELL_RELAX determines whether lattice vectors are also optimized.
- MAX_FORCE [real]
- MAX_FORCE sets the force tolerance for relaxation (in eV/Angst).
- NEB [0/1]
- NEB determines whether the nudged-elastic band method runs.
- NIMAGES [integer]
- NIMAGES sets the number of images during the NEB emthod.
- MIN_DIST [real]
- MIN_DIST sets the minimum bond distance between atoms when generating images with interpolation.
- DYNMAT [0/1]
- DYNMAT determines whether the dynamical matrix is calculated.
- FINITE_DIFF [real]
- FINITE_DIFF sets the displacement in finite difference method (in Angst).
- NVT_MD [0/1]
- NVT_MD determines whether NVT molecular dynamics run.
- TIMESTEP [real]
- TIMESTEP sets the timestep for time integration (in fs).
- MAX_STEP [integer]
- MAX_STEP sets the maximum MD step.
- TEMPERATURE [real]
- TEMPERATURE sets the temperature of system (in K).
It contains the atom indices or types to be the targets of dynamical matrix.
I 0 1 2 3
T 1
A
- I: Index (starting from 0)
- T: Type (starting from 1)
- A: All
- LAMMPS_wrapper supports only
units metal
currently. TARGET
file is only needed for calculating dynamical matrix.- Output of dynamical matrix is written as
dynmat.dat
.