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| #acl SomeUser:read,write | #acl bsuo,wangzikuan:read,write ##master-page:HelpTemplate ##master-date:Unknown-Date #format wiki = BDF Benchmark <<TableOfContents(4)>> = These data are used to assess BDF and also benchmark CPU and compilers. |
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| BDF Benchmark. 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 ||62 ||625 || |
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| == SCF energy and gradient calculated with ERI and Schwarz prescreeening == | == Benchmark platforms == ||No. ||Hostname ||Location ||Name ||OS ||CPU/MEM ||NCOREs ||Mathlib || ||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K 3.6G/64G ||8 ||MKL || ||Node02 ||Bsuo-Mac ||NWU ||BSuo ||MacOS 10.14.4 ||i7-8559U 2.7G/16G ||4 ||Netlib || == SCF energy and gradient : ERI and Schwarz prescreeening == ||<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 ||212.9 ||59.3 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node01 ||4 ||333.9 ||87.9 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node02 ||4 ||977.7 ||276.8 ||NA ||NA ||gfortran 7.4.0, -Ofast ||gcc 7.4.0, -Ofast ||985098074af19ec 2019/09/14 || |
BDF Benchmark <<TableOfContents(4)>>
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 3.6G/64G |
8 |
MKL |
Node02 |
Bsuo-Mac |
NWU |
BSuo |
MacOS 10.14.4 |
i7-8559U 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 |
NA |
NA |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
Node01 |
4 |
333.9 |
87.9 |
NA |
NA |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
Node02 |
4 |
977.7 |
276.8 |
NA |
NA |
gfortran 7.4.0, -Ofast |
gcc 7.4.0, -Ofast |
985098074af19ec 2019/09/14 |