Diff for "bdfbenchmark"

Differences between revisions 1 and 49 (spanning 48 versions)

= 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

No.	Hostname	Location	Name	OS	CPU/MEM	NCOREs
Node01	AMD-Radoen VII	NWU	BSuo	Cent OS 7.6	i9-9900K/64G	8

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#format wiki
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= BDF Benchmark= <<TableOfContents(4)>>
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-BDF Benchmark. These data are used to evalulate BDF and also benchmark CPU and compilers.
+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 ==


||<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 ||10.0 ||10.0 ||ifort 17.0.5,  -O2 ||gcc 4.8.5, -O2 || 985098074af19ec 2019/09/14 ||