Diff for "bdfbenchmark"

Differences between revisions 3 and 13 (spanning 10 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 3 as of 2019-09-14 03:27:44 → 
  Size: 196
  Editor: bsuo
  Comment:
+   ← Revision 13 as of 2019-09-14 05:21:47 → ⇥
  Size: 849
  Editor: bsuo
  Comment:
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+##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
= BDF Benchmark= <<TableOfContents(4)>>
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-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.
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-= SCF energy and gradient calculated with ERI and Schwarz prescreeening =
+== 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 ==

|| Platform || DNA-1 .           |||| Taxol |||| Compiler and flags ||
|| Node01  || . SCF ENE ||   SCF Grad ||  SCF ENE || SCF Grad || ifort, -O2, gcc -O2 ||

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