Diff for "bdfbenchmark"

Differences between revisions 29 and 32 (spanning 3 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

-  ⇤ ← Revision 29 as of 2019-09-14 05:49:59 → 
  Size: 841
  Editor: bsuo
  Comment:
+   ← Revision 32 as of 2019-09-14 05:52:08 → ⇥
  Size: 840
  Editor: bsuo
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 21:
-||<|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 ||
+||<|2> Platform ||<|2>  NCores |||| DNA-1 . |||| Taxol |||| <|2> Compiler and flags || <2|> BDF Version ||
||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||
||Node01 ||8 ||10.0 ||10.0 ||10.0 ||10.0 ||ifort 17.0.5,  -O2, gcc 4.8.5, -O2 || ||

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