|
Size: 1392
Comment:
|
Size: 1367
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 12: | Line 12: |
| ||DNA-1 ||cc-pVDZ || 62 || 625 || | ||DNA-1 ||cc-pVDZ ||62 ||625 || |
| Line 16: | Line 16: |
| ||No. ||Hostname ||Location ||Name ||OS ||CPU/MEM ||NCOREs || Mathlib || ||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 || MKL || ||Node02 || Bsuo-Mac || NWU|| BSuo || MacOS 14 || i7-/16G || 4 | . | Netlib || |
||No. ||Hostname ||Location ||Name ||OS ||CPU/MEM ||NCOREs ||Mathlib || ||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 ||MKL || ||Node02 ||Bsuo-Mac ||NWU ||BSuo ||MacOS 10.14.4 ||i7 2.7G/16G ||4 || Netlib || |
| Line 22: | Line 22: |
||<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 || |
||<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 || |
| Line 26: | Line 24: |
| ||Node01 ||8 ||212.9 ||59.3 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 || 985098074af19ec 2019/09/14 || ||Node01 ||4 ||333.9 ||87.9 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 || 985098074af19ec 2019/09/14 || ||Node02 ||4 ||977.7 ||276.8 ||10.0 ||10.0 ||gfortran 7.4.0, -Ofast ||gcc 7.4.0, -Ofast ||985098074af19ec 2019/09/14 || |
||Node01 ||8 ||212.9 ||59.3 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node01 ||4 ||333.9 ||87.9 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node02 ||4 ||977.7 ||276.8 ||10.0 ||10.0 ||gfortran 7.4.0, -Ofast ||gcc 7.4.0, -Ofast ||985098074af19ec 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 |
62 |
625 |
Benchmark platforms
No. |
Hostname |
Location |
Name |
OS |
CPU/MEM |
NCOREs |
Mathlib |
Node01 |
AMD-Radoen VII |
NWU |
BSuo |
Cent OS 7.6 |
i9-9900K/64G |
8 |
MKL |
Node02 |
Bsuo-Mac |
NWU |
BSuo |
MacOS 10.14.4 |
i7 2.7G/16G |
4 |
Netlib |
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 |
212.9 |
59.3 |
10.0 |
10.0 |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
Node01 |
4 |
333.9 |
87.9 |
10.0 |
10.0 |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
Node02 |
4 |
977.7 |
276.8 |
10.0 |
10.0 |
gfortran 7.4.0, -Ofast |
gcc 7.4.0, -Ofast |
985098074af19ec 2019/09/14 |