OpenPFC: an open-source framework for high performance 3D phase field crystal simulations (program code)

Phase field crystal (PFC) is a semi-atomistic technique, containing atomic resolution information of crystalline structures while operating on diffusive time scales. PFC can simulate solidification and elastic-plastic material response, coupled to a wide range of phenomena, including formation and co-evolution of microstructural defects such as dislocations and stacking faults, voids, defect formation in epitaxial growth, displacive phase transitions, and electromigration.

OpenPFC is an open-source framework for high performance 3D phase field crystal simulations. It is designed to scale from a single laptop to exascale class supercomputers. OpenPFC has successfully been used to simulate a domain of size 8192 x 8192 x 4096 on CSC Mahti. 200 computing nodes were used, where each node containing 128 cores, thus total of 25600 cores were used. During the simulation, 25 TB of memory was utilized. The central part of the solver is Fast Fourier Transform with time complexity of O(N log N), and there are no known limiting bottlenecks.