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Size: 1358
Comment:
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Size: 1357
Comment:
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| Deletions are marked like this. | Additions are marked like this. |
| Line 18: | Line 18: |
| ||Node02 ||Bsuo-Mac ||NWU ||BSuo ||MacOS 14 ||i7-/16G ||4 || Netlib || | ||Node02 ||Bsuo-Mac ||NWU ||BSuo ||MacOS 10.14.4 ||i7 2.7G/16G ||4 || Netlib || |
| Line 24: | Line 24: |
| ||Node01 ||8 ||212.9 ||59.3 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node01 ||4 ||333.9 ||87.9 ||10.0 ||10.0 ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node02 ||4 ||977.7 ||276.8 ||10.0 ||10.0 ||gfortran 7.4.0, -Ofast ||gcc 7.4.0, -Ofast ||985098074af19ec 2019/09/14 || |
||Node01 ||8 ||212.9 ||59.3 || NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node01 ||4 ||333.9 ||87.9 || NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node02 ||4 ||977.7 ||276.8 ||NA ||NA ||gfortran 7.4.0, -Ofast ||gcc 7.4.0, -Ofast ||985098074af19ec 2019/09/14 || |
= 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 |
62 |
625 |
Benchmark platforms
No. |
Hostname |
Location |
Name |
OS |
CPU/MEM |
NCOREs |
Mathlib |
Node01 |
AMD-Radoen VII |
NWU |
BSuo |
Cent OS 7.6 |
i9-9900K/64G |
8 |
MKL |
Node02 |
Bsuo-Mac |
NWU |
BSuo |
MacOS 10.14.4 |
i7 2.7G/16G |
4 |
Netlib |
SCF energy and gradient : ERI and Schwarz prescreeening
Platform |
NCores |
DNA-1 . |
Taxol |
Fortran |
C |
BDF Version |
||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
|||||
Node01 |
8 |
212.9 |
59.3 |
NA |
NA |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
Node01 |
4 |
333.9 |
87.9 |
NA |
NA |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
Node02 |
4 |
977.7 |
276.8 |
NA |
NA |
gfortran 7.4.0, -Ofast |
gcc 7.4.0, -Ofast |
985098074af19ec 2019/09/14 |