A parallel and modular deformable cell Car–Parrinello code Original Research Article

We have developed a modular parallel code implementing the Car–Parrinello [Phys. Rev. Lett. 55 (1985) 2471] algorithm including the variable cell dynamics [Europhys. Lett. 36 (1994) 345; J. Phys. Chem. Solids 56 (1995) 510]. Our code is written in Fortran 90, and makes use of some new programming concepts like encapsulation, data abstraction and data hiding. The code has a multi-layer hierarchical structure with tree like dependences among modules. The modules include not only the variables but also the methods acting on them, in an object oriented fashion. The modular structure allows easier code maintenance, develop and debugging procedures, and is suitable for a developer team. The layer structure permits high portability. The code displays an almost linear speed-up in a wide range of number of processors independently of the architecture. Super-linear speed up is obtained with a “smart” Fast Fourier Transform (FFT) that uses the available memory on the single node (increasing for a fixed problem with the number of processing elements) as temporary buffer to store wave function transforms. This code has been used to simulate water and ammonia at giant planet conditions for systems as large as 64 molecules for ∼50 ps.