Diff for "bdfbenchmark"

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= 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

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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 ==
||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||<rowspan=2>           || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad || <rowspan=2> ifort 17.0.5,  -O2,||
||                Node01     ||   10.0        ||  10.0        || 10.0        || 10.0          ||   gcc  4.8.5,  -O2                                         ||

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