Diff for "bdfbenchmark"

Differences between revisions 1 and 15 (spanning 14 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

Platform	DNA-1 .		Taxol		Compiler and flags
Node01	SCF ENE	SCF Grad	SCF ENE	SCF Grad	ifort 17.0.5 20170817, -O2, 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 ==
||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||Node01 || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad || ifort 17.0.5 20170817, -O2, gcc  4.8.5,  -O2 ||

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