CP2K

CP2K is a freely available quantum chemistry and solid state physics program package to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

Availability / Target HPC systems

  • Meggie parallel computer (untested)
  • TinyGPU (still some build errors …)

Notes

TBD

Sample job scripts

none yet; please volunteer!

Further information

Mentors