Description:

Presentation

VASP is an atomistic simulation software for the physics/chemistry of materials. It solves the Shrödinger equation by using the density functional theory and the Hartree-Fock method, as well as other more advanced methods.

Technical information:

• website :https://www.vasp.at
• Scientific domain : Materials Physics
• Language : /Fortran/CUDA
• Parallelism : MPI + CUDA
• GPU acceleration : Yes (CUDA)
• Scalability : high
• Vectorization: high-level

Compilation and simulation:

Download:

Sources are available at: https://www.vasp.at VASP is copyright-protected software. It is necessary to have an appropriate license to use VASP.

Compile:

For instance:

Compile the code using:

source machines/occigen-bdw/env_bench
./compile.sh

machines/occigen-bdw/env contains the information for compilation (module load intel openmpi)

Run and validate the simulation:

For each test case, given in a separate folder (e.g. testcase_small), you can find three scripts:

• prepare.sh: prepare the simulation (move data to the right location, recompile some minor changes, ...)
• run.sh : run the application and print out the evaluated metric
• validate.sh: validation of the simulation on a scientific point of view

For running and validating the simulation, one should be able to do:

cd testcase_XXX
./prepare.sh
./run.sh
./validate.sh

And getting no error code returned. Those steps can also be used in a batch file for running the simulation using a job scheduler.