Diff for "bdfbenchmark"

Differences between revisions 41 and 42

= 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

BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Author: Bingbing Suo < bsuo@nwu.edu.cn > Date: Sat Sep 14 11:15:03 2019 +0800

-  ⇤ ← Revision 41 as of 2019-09-14 06:02:49 → 
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+BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Author: Bingbing Suo < bsuo@nwu.edu.cn > Date:   Sat Sep 14 11:15:03 2019 +0800
||<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 ||
||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||
||Node01 ||8 ||226.9 ||66.9 ||10.0 ||10.0 ||ifort 17.0.5,  -O2 ||gcc 4.8.5, -O2 ||
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-BDF VERSION:
commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0
Author: Bingbing Suo <bsuo@nwu.edu.cn>
Date:   Sat Sep 14 11:15:03 2019 +0800

||<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 ||226.9 ||66.9 ||10.0 ||10.0 || ifort 17.0.5,  -O2 || gcc 4.8.5, -O2 ||  6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Date:   Sat Sep 14 11:15:03 2019 +0800||