Diff for "bdfbenchmark"

Differences between revisions 1 and 26 (spanning 25 versions)

= BDF Benchmark=

Contents

These data are used to assess BDF and also benchmark CPU and compilers.

Molecules and basis sets used in benchmarks

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

<rowspan=2>Platform	<rowspan=2>NCores	DNA-1 .		Taxol		Compiler and flags
SCF Ene.	SCF Grad.	SCF Ene.	SCF Grad.	ifort 17.0.5, -O2

Node01

10.0

gcc 4.8.5, -O2

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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 ==
|| <rowspan=2>Platform || <rowspan=2>NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||ifort 17.0.5,  -O2 ||


|| Node01  || 8 ||10.0 ||10.0 ||10.0 ||10.0 ||gcc 4.8.5, -O2 ||

Molecule	Basis sets	Natoms	NBFs
DNA-1	cc-pVDZ	120	2100