|
Size: 373
Comment:
|
Size: 1021
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 2: | Line 2: |
| Line 8: | Line 7: |
| BDF Benchmark. These data are used to evalulate BDF and also benchmark CPU and compilers. | = BDF Benchmark= <<TableOfContents(4)>> |
| Line 10: | Line 10: |
| = SCF energy and gradient calculated with ERI and Schwarz prescreeening = | These data are used to assess BDF and also benchmark CPU and compilers. == Molecules and basis sets used in benchmarks == |
| Line 12: | Line 13: |
| == Molecule : DNA-1, cc-pvDZ basis sets from EMSL, optimized for general contraction == | ||Molecule || Basis sets|| Natoms || NBFs|| ||DNA-1 || cc-pVDZ || 120 || 2100 || == Benchmark platforms == || No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs || Compiler and flag || || PL1 || AMD-Radoen VII || NWU || BSuo || Cent OS 7.6 || i9-9900K/64G || 8 || ifort, gcc, FFLAG=-O2, CFLAG= -O2 || == SCF energy and gradient : ERI and Schwarz prescreeening == Molecule 1 : DNA-1, cc-pvDZ, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP, the basis sets are optimized for general contraction. |
= 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 || Compiler and flag ||
PL1 |
AMD-Radoen VII |
NWU |
BSuo |
Cent OS 7.6 |
i9-9900K/64G |
8 |
ifort, gcc, FFLAG=-O2, CFLAG= -O2 |
SCF energy and gradient : ERI and Schwarz prescreeening
Molecule 1 : DNA-1, cc-pvDZ, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP, the basis sets are optimized for general contraction.