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Size: 846
Comment:
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Deletions are marked like this. | Additions are marked like this. |
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|| No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs || || Node01 ||AMD-Radoen VII ||NWU || BSuo ||Cent OS 7.6 || i9-9900K/64G || 8 || |
|| No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs || ||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 || |
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|| Platform || DNA-1 . |||| Taxol |||| Compiler and flags || || Node01 || . SCF ENE || SCF Grad || SCF ENE || SCF Grad || ifort, -O2, gcc -O2 || |
||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags || ||Node01 || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad ||ifort, -O2, gcc -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 |
DNA-1 . |
Taxol |
Compiler and flags |
|||
Node01 |
SCF ENE |
SCF Grad |
SCF ENE |
SCF Grad |
ifort, -O2, gcc -O2 |