Package: Quantum-ESPRESSO
version 7.1
G100
Performance analysis for a a Carbon nanotube functionalized with two porphyrine molecules, about 1500 atoms, 8000 bands, 1 k-point
Table1: the Gromacs performance (simulation time in ns/day) is reported vs. the increasing number of cores
N° nodes | Time (s) |
| 8 | 248 |
| 16 | 134 |
| 32 | 75 |
| 64 | 48 |
Graphic 1: the QE performance (simulation time in s) is reported vs. the increasing number of nodes
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