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= BDF Benchmark=
<<TableOfContents(4)>>		 = BDF Benchmark= <<TableOfContents(4)>>
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 ||Molecule ||Basis sets ||Natoms ||NBFs ||
 ||DNA-1 ||cc-pVDZ ||120 ||2100 ||
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   ||Molecule || Basis sets|| Natoms || NBFs||
 ||DNA-1 || cc-pVDZ || 120 || 2100 ||
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|| No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs || Compiler and flag || 
|| PL1 || AMD-Radoen VII || NWU || BSuo || Cent OS 7.6 || i9-9900K/64G || 8 ||   ifort, gcc, FFLAG=-O2, CFLAG= -O2 ||		 || No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs || Compiler and flag ||
||PL1 ||AMD-Radoen VII   ||NWU  || BSuo ||Cent OS 7.6  || i9-9900K/64G || 8 || ifort, gcc, FFLAG=-O2, CFLAG= -O2 ||
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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.		 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.

= BDF Benchmark=

Contents

  1. Molecules and basis sets used in benchmarks
  2. Benchmark platforms
  3. SCF energy and gradient : ERI and Schwarz prescreeening

These data are used to assess BDF and also benchmark CPU and compilers.

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

Compiler and flag

PL1

AMD-Radoen VII

NWU

BSuo

Cent OS 7.6

i9-9900K/64G

8

ifort, gcc, FFLAG=-O2, CFLAG= -O2

SCF energy and gradient : ERI and Schwarz prescreeening

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.

bdfbenchmark (last edited 2024-04-29 08:00:00 by bsuo)