Diff for "bdfbenchmark"

Differences between revisions 23 and 29 (spanning 6 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	NCores	DNA-1 .		Taxol		Compiler and flags		BDF Version
				SCF Ene.	SCF Grad.	SCF Ene.	SCF Grad.	ifort 17.0.5, -O2

Node01

10.0

gcc 4.8.5, -O2

-  ⇤ ← Revision 23 as of 2019-09-14 05:35:38 → 
  Size: 923
  Editor: bsuo
  Comment:
+   ← Revision 29 as of 2019-09-14 05:49:59 → ⇥
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  Editor: bsuo
  Comment:
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-||Platform || NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||<style="text-align:center" |2>Node01 || ||SCF Ene. ||SCF Grad. ||SCF Ene.  ||SCF Grad. || ifort 17.0.5,  -O2 ||
|| 8 ||10.0 ||10.0 ||10.0 ||10.0 ||gcc 4.8.5, -O2 ||
+||<|2> Platform ||<|2>  NCores |||| DNA-1 . |||| Taxol |||| Compiler and flags || BDF Version ||
|| || ||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