|
Size: 404
Comment:
|
Size: 1054
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 6: | Line 6: |
| = BDF Benchmark= <<TableOfContents(4)>> | |
| Line 7: | Line 8: |
| = BDF Benchmark= <<TableOfContents(4)>> |
These data are used to assess BDF and also benchmark CPU and compilers. |
| Line 10: | Line 10: |
| These data are used to evalulate 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 || |
| Line 12: | Line 14: |
| == SCF energy and gradient calculated with ERI and Schwarz prescreeening == | |
| Line 14: | Line 15: |
| === Molecule : DNA-1, cc-pvDZ basis sets from EMSL, optimized for general contraction === | == 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 == ||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags || ||<rowspan=2> Node01 || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad || <rowspan=2> ifort 17.0.5 20170817, -O2,|| || || 10.0 || 10.0 || 10.0 || 10.0 || gcc 4.8.5, -O2 || |
= 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
Platform |
DNA-1 . |
Taxol |
Compiler and flags |
|||
Node01 |
SCF ENE |
SCF Grad |
SCF ENE |
SCF Grad |
<rowspan=2> ifort 17.0.5 20170817, -O2, |
|
|
10.0 |
10.0 |
10.0 |
10.0 |
gcc 4.8.5, -O2 |
|