Diff for "bdfbenchmark"

Differences between revisions 1 and 47 (spanning 46 versions)

= BDF Benchmark=

Contents

Molecules and basis sets used in benchmarks
Benchmark platforms
SCF energy and gradient : ERI and Schwarz prescreeening

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

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

Platform	NCores	DNA-1 .		Taxol		Fortran	C	C BDF Version
		SCF Ene.	SCF Grad.	SCF Ene.	SCF Grad.
Node01	8	226.9	64.9	10.0	10.0	ifort 17.0.5, -O2	gcc 4.8.5, -O2	25c96b2f3e885 2019/09/14

-  ⇤ ← Revision 1 as of 2019-09-14 03:20:56 → 
  Size: 119
  Editor: bsuo
  Comment:
+   ← Revision 47 as of 2019-09-14 09:18:07 → ⇥
  Size: 1192
  Editor: bsuo
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 2:
+##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
= BDF Benchmark= <<TableOfContents(4)>>
-Line 3:
+Line 8:
-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 ==
  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>C  BDF Version ||
||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||
||Node01 ||8 ||226.9 ||64.9 ||10.0 ||10.0 ||ifort 17.0.5,  -O2 ||gcc 4.8.5, -O2 || 25c96b2f3e885 2019/09/14 ||

Quick Links

Search Wiki

Page Tools

Molecules and basis sets used in benchmarks

Benchmark platforms

SCF energy and gradient : ERI and Schwarz prescreeening