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| ||<|2> Platform ||<|2> NCores |||| DNA-1 . |||| Taxol |||| Compiler and flags || BDF Version || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||ifort 17.0.5, -O2 || || ||Node01 ||8 ||10.0 ||10.0 ||10.0 ||10.0 ||gcc 4.8.5, -O2 || || |
||<style="text-align:center" |2>Platform ||<style="text-align:center" |2>NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center" |2>Compiler and flags ||<style="text-align:center" |2>BDF Version || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. || ||Node01 ||8 ||226.9 ||66.9 ||10.0 ||10.0 ||||ifort 17.0.5, -O2, gcc 4.8.5, -O2 |||| || |
= BDF Benchmark=
Contents
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 |
Node01 |
AMD-Radoen VII |
NWU |
BSuo |
Cent OS 7.6 |
i9-9900K/64G |
8 |
SCF energy and gradient : ERI and Schwarz prescreeening
Platform |
NCores |
DNA-1 . |
Taxol |
Compiler and flags |
BDF Version |
||||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
||||||
Node01 |
8 |
226.9 |
66.9 |
10.0 |
10.0 |
ifort 17.0.5, -O2, gcc 4.8.5, -O2 |
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