|
Size: 1054
Comment:
|
Size: 1040
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 11: | Line 11: |
| ||Molecule ||Basis sets ||Natoms ||NBFs || ||DNA-1 ||cc-pVDZ ||120 ||2100 || |
||Molecule ||Basis sets ||Natoms ||NBFs || ||DNA-1 ||cc-pVDZ ||120 ||2100 || |
| Line 17: | Line 16: |
| || No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs || || Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 || |
||No. ||Hostname ||Location ||Name ||OS ||CPU/MEM ||NCOREs || ||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 || |
| Line 24: | Line 21: |
| ||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 || |
||<style="text-align:center" |2>Platform ||<style="text-align:center" |2>NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||<style="text-align:center" |2>Fortran ||<style="text-align:center" |2>C ||<style="text-align:center" |2> BDF Version || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. || ||Node01 ||8 ||226.9 ||64.9 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 || 25c96b2f3e885 2019/09/14 || |
= 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 |
NCores |
DNA-1 . |
Taxol |
Fortran |
C |
BDF Version |
||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
|||||
Node01 |
8 |
226.9 |
64.9 |
10.0 |
10.0 |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
25c96b2f3e885 2019/09/14 |