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Size: 920
Comment:
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Size: 913
Comment:
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| Deletions are marked like this. | Additions are marked like this. |
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| || || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||ifort 17.0.5, -O2 || | ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||ifort 17.0.5, -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
<rowspan=2>Platform |
<rowspan=2>NCores |
DNA-1 . |
Taxol |
Compiler and flags |
|||
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 |