Study Materials - Implant

#Compile VASP on CPU using standard GCC compilers. Supporting HDF5 output, no accelerators.

-> VASP standard compilation

#Compile VASP on GPU or CPU using Nvidia HPC SDK. Supporting HDF5 output and MKL accelerator on Intel processors.

-> VASP GPU and CPU MKL compilation

#Compile VASP on CPU using AMD AOCC compilers. Supporting HDF5 output and AOCL accelerator on AMD processors.

-> VASP CPU AOCL AOCC compilation

#Compile VASP on CPU using Intel oneAPI compilers. Supporting HDF5 output and MKL accelerator on Intel processors.

-> VASP CPU Intel MKL compilation

#Compile LAMMPS on GPU/CPU (with GPU package).

-> LAMMPS GPU compilation

#Compile LAMMPS on CPU using Intel oneAPI compilers with Intel package.

-> LAMMPS INTEL package

#Compile MEAMfit for fitting EAM and RF-MEAM potentials on DFT data (VASP, CASTEP, Quantum ESPRESSO). Add support for RF-MEAM potential into LAMMPS.

-> MEAMfit2 compilation

#Compile ATAT mcsqs tool for generating quasirandom structures, useful for studying disordered systems or alloys.

-> ATAT mcsqs

#Compile OpenMPI using either standard GCC, Intel oneAPI, or AMD AOCC compilers. The version of OpenMPI should match for instance the compiler version used for compiling VASP.

-> OpenMPI

#Compile OpenKIM database of molecular dynamics interatomic potentials. Use potentials from this database in LAMMPS.

-> OpenKIM in LAMMPS

#Comparing calculations speed of different version of VASP and LAMMPS. Also some useful notes for WSL2 and VirtualBox.

-> Speed comparison

#Run simulations of ion implantation with TRIDYN, allowing dynamic changes in target density.

-> TRIDYN notes

#Notes for students to molecular dynamics, Atomsk, …

-> MD notes

#Notes for SAXS

-> SAXS notes