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
N° nodes | Time (s) |
| 8 | 248 |
| 16 | 134 |
| 32 | 75 |
| 64 | 48 |
Test 3
Geometry optimization of a medium size (120 atoms) FeO system using the PW kernel (courtesy of Ivan Girotto).
Kernel: pw.x
Input Dataset Name: FeO120
Atomic Species/Number of Atoms: Fe/120, O/120
Pseudopotential: Ultrasoft-Vanderbilt
XC Functional: PBE
| MPI | MPI/node | threads | total cores | npool | ntg | ndiag | WTIME (s) |
| 512 | 4 | 4 | 2048 | 4 | 4 | 64 | 835 |
| 512 | 8 | 4 | 2048 | 4 | 2 | 64 | 1006 |
| 1024 | 16 | 2 | 2048 | 4 | 2 | 100 | 1260 |
| 256 | 4 | 8 | 2048 | 4 | 1 | 64 | 59280 |
| 1024 | 4 | 4 | 4096 | 4 | 4 | 256 | 596 |
| 1024 | 8 | 4 | 4096 | 4 | 8 | 256 | 715 |
| 1024 | 8 | 4 | 4096 | 4 | 4 | 81 | 753 |
| 1024 | 4 | 8 | 8192 | 4 | 4 | 256 | 575 |
best cases:
| MPI | MPI/node | threads | total cores | npool | ntg | ndiag | WTIME (s) |
| 512 | 4 | 4 | 2048 | 4 | 4 | 64 | 835 |
| 1024 | 8 | 4 | 4096 | 4 | 4 | 81 | 735 |
| 1024 | 4 | 8 | 8192 | 4 | 4 | 256 | 575 |
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