.. _benchmark: 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 ================================= ============= ======================== =============