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128 Water molecules (1024 electrons) in a cubic box 13.35 A side, Γ point, PWscf code on a SP6 machine, MPI only. ntg=1: parallelization on plane waves only; ntg=4 also on electron states
PSIWAT: PWscf code on CRAY XT4, parallelized on plane waves, electron states, k−points. MPI only. CNT: nanotube functionalized with porphyrins, Γ point, 1532 atoms, 5232 electrons. (1): PWscf code on CRAY XT4; (2). CP code on a Cray XT3. MPI only.
Fragment of an Aβ-peptide in water containing 838 atoms and 2312 electrons in a 22.1×22.9×19.9 A^3 cell. CP code on BlueGene/P, 4 processes per computing node.