Diff for "bdfbenchmark"

Differences between revisions 10 and 14 (spanning 4 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	DNA-1 .		Taxol		Compiler and flags
Node01	SCF ENE	SCF Grad	SCF ENE	SCF Grad	ifort, -O2, gcc -O2

-  ⇤ ← Revision 10 as of 2019-09-14 03:39:01 → 
  Size: 719
  Editor: bsuo
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+   ← Revision 14 as of 2019-09-14 05:22:24 → ⇥
  Size: 846
  Editor: bsuo
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
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-= BDF Benchmark=
<<TableOfContents(4)>>
+= BDF Benchmark= <<TableOfContents(4)>>
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-== Moelcules and basis sets used in benchmarks ==
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-   ||Molecule || Basis sets|| Natoms || NBFs||
 ||DNA-1     || cc-pVDZ  || 120       || 2100 ||
+== 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 ||
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-Molecule 1 :  DNA-1, cc-pvDZ, the basis sets are optimized for general contraction.
Molecule 2 : BLC monomer, def2-SVP,  the basis sets are optimized for general contraction.
Molecule 2 : BLC monomer, def2-SVP,  the basis sets are optimized for general contraction.
+||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||Node01 || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad ||ifort, -O2, gcc -O2 ||