Skip to content
Implant
Home
Our team
Methods portfolio
Publications
Posters
Collaborations
Laboratory instruments
Contact
Study Materials
VASP versions
VASP standard compilation
VASP GPU/CPU compilation
VASP CPU AOCL compilation
VASP Intel compilation
LAMMPS versions
LAMMPS standard compilation
LAMMPS GPU package
LAMMPS INTEL package
Notes
TRIDYN notes
MD notes
SAXS notes
MEAMfit2 compilation
ATAT mcsqs compilation
OpenMPI compilation
OpenKIM in LAMMPS
Calculation speed
TRIM installation errors
Calculation scripts
MEAMfit2 Loop
Setting VASP calculations
Minimimum atomic distances
Implant
Home
Our team
Methods portfolio
Publications
Posters
Collaborations
Laboratory instruments
Contact
Study Materials
VASP versions
VASP standard compilation
VASP GPU/CPU compilation
VASP CPU AOCL compilation
VASP Intel compilation
LAMMPS versions
LAMMPS standard compilation
LAMMPS GPU package
LAMMPS INTEL package
Notes
TRIDYN notes
MD notes
SAXS notes
MEAMfit2 compilation
ATAT mcsqs compilation
OpenMPI compilation
OpenKIM in LAMMPS
Calculation speed
TRIM installation errors
Calculation scripts
MEAMfit2 Loop
Setting VASP calculations
Minimimum atomic distances
Study Materials
#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