= BDF Benchmark=
Contents
These data are used to assess BDF and also benchmark CPU and compilers.
Molecules and basis sets used in benchmarks
Molecule |
Basis sets |
Natoms |
NBFs |
DNA-1 |
cc-pVDZ |
120 |
2100 |
Benchmark platforms
No. |
Hostname |
Location |
Name |
OS |
CPU/MEM |
NCOREs |
Node01 |
AMD-Radoen VII |
NWU |
BSuo |
Cent OS 7.6 |
i9-9900K/64G |
8 |
SCF energy and gradient : ERI and Schwarz prescreeening
BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Author: Bingbing Suo < bsuo@nwu.edu.cn > Date: Sat Sep 14 11:15:03 2019 +0800
Platform |
NCores |
DNA-1 . |
Taxol |
Fortran |
C |
||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
||||
Node01 |
8 |
226.9 |
66.9 |
10.0 |
10.0 |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |