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= 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 ||
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== 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 ||
||Node03 ||gpu-amd   ||NWU ||Bsuo || CenOS 6.6 ||i7-4790K 3.6G/32G || 4 || MKL ||
||Node04 ||gpu02        ||NWU ||Bsuo || CentOS 7.6 || E5-2680v4 2.4GH/128G || 28 || MKL ||


== 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 ||
||Node03 ||4 ||539.2 ||144.7 ||NA ||NA || ifort 13.0.1, -O2 ||gcc 6.1.0, -O2 ||             9b9a2996570b20e 2019/09/15 ||
||Node04 ||8 || 321.3 || 91.2  ||NA ||NA || ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 || 9b9a2996570b20e 2019/09/15 ||