CP2K a atomistic and molecular simulations code with force calculation from, DFT using a mixed plane-wave and gaussian basis, or classical two or many-body potentials.
These experts have registered specific competence on this subject:
|Field||AE FTE||General activities|
|Johan Raber (NSC)||NSC||Computational chemistry||50|
|Abisko||HPC2N||capability resource of 153 TFLOPS with full bisectional infiniband interconnect|
|Akka||HPC2N||capability cluster resource of 54 TFLOPS with infiniband interconnect|
|Beda||C3SE||throughput cluster resource|
|Lindgren||PDC||Cray XE6 capability cluster with 305 TFLOPS peak performance|
|Triolith||NSC||Capability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree|
The CP2K code is distributed under GPL.