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Revision 12 as of 2019-09-14 03:46:14

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location: bdfbenchmark

= BDF Benchmark=

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

Molecules and basis sets used in benchmarks

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.