Diff for "bdfbenchmark"

Differences between revisions 10 and 13 (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

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
  Comment:
+   ← Revision 13 as of 2019-09-14 05:21:47 → ⇥
  Size: 849
  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 .           |||| Taxol |||| Compiler and flags ||
|| Node01  || . SCF ENE ||   SCF Grad ||  SCF ENE || SCF Grad || ifort, -O2, gcc -O2 ||