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 |