Benchmark¶
| Platform | |
|---|---|
| CPU | 4 Intel E5-2670 @ 2.6 GB |
| Memory | 128 GB DDR3 |
| OS | Custom Redhat 6.6 |
| BLAS | MKL 11.0 |
| Compiler | GCC 4.8.2 |
Computation cost¶
Block-1.1
| Problem size | Program | CPU | Memory |
|---|---|---|---|
| 439 AOs, CAS(16e,20o), M = 1000 | DMRG-CASCI | ~ 1 h (16 core) | < 1 GB/core |
| DMRG-CASSCF | ~ 1.5 h/iter (16 core) | < 1 GB/core | |
| NEVPT2 | 48 h (8 core) | ~12 GB/core | |
| MPS-NEVPT2 | 5.5 h (16 core) | < 4 GB/core | |
| 439 AOs, CAS(22e,27o), M = 1000 | DMRG-CASCI | 6 h (16 core) | < 2 GB/core |
| DMRG-CASSCF | 9 h/iter (16 core) | < 2 GB/core | |
| MPS-NEVPT2 | 29 h (16 core) | ~10 GB/core | |
| 760 AOs, CAS(30e,36o), M = 1500 | DMRG-CASCI | 24 h (16 core) | < 2 GB/core |
Block-1.5 (stackblock)
| Problem size | Program | CPU | Memory |
|---|---|---|---|
| 439 AOs, CAS(16e,20o), M = 1000 | DMRG-CASCI | ~ .5 h (16 core) | < 1 GB/core |
| DMRG-CASSCF | ~ 1 h/iter (16 core) | < 1 GB/core | |
| MPS-NEVPT2 | 3 h (16 core) | < 4 GB/core | |
| 439 AOs, CAS(22e,27o), M = 1000 | DMRG-CASCI | 3 h (16 core) | < 2 GB/core |
| DMRG-CASSCF | 5 h/iter (16 core) | < 2 GB/core | |
| MPS-NEVPT2 | 15 h (16 core) | ~10 GB/core | |
| 760 AOs, CAS(30e,36o), M = 1500 | DMRG-CASCI | 12 h (16 core) | < 2 GB/core |