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| BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Author: Bingbing Suo < bsuo@nwu.edu.cn > Date: Sat Sep 14 11:15:03 2019 +0800 |
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| BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Author: Bingbing Suo <bsuo@nwu.edu.cn> Date: Sat Sep 14 11:15:03 2019 +0800 ||<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>Fortran ||<style="text-align:center" |2>C ||<style="text-align:center" |2>BDF Version || |
||<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>Fortran ||<style="text-align:center" |2>C || |
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| ||Node01 ||8 ||226.9 ||66.9 ||10.0 ||10.0 || ifort 17.0.5, -O2 || gcc 4.8.5, -O2 || 6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Date: Sat Sep 14 11:15:03 2019 +0800|| | ||Node01 ||8 ||226.9 ||53.8 ||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
- BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0
Author: Bingbing Suo < bsuo@nwu.edu.cn > Date: Sat Sep 14 11:15:03 2019 +0800
Platform |
NCores |
DNA-1 . |
Taxol |
Fortran |
C |
||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
||||
Node01 |
8 |
226.9 |
53.8 |
10.0 |
10.0 |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |