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Size: 1453
Comment:
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Size: 1781
Comment:
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| Deletions are marked like this. | Additions are marked like this. |
| Line 19: | Line 19: |
| ||Node05 ||gpu02 ||NWU ||Bsuo || CentOS 7.6 || E5-2680v4 2.4GH/128G || 28 || MKL || | |
| Line 27: | Line 28: |
| ||Node03 ||4 ||539.2 ||144.7 ||NA ||NA || ifort 13.0.1, -O2 ||gcc 6.1.0, -O2 || 9b9a2996570b20e 2019/09/15 || ||Node05 ||8 || 321.3 || 91.2 ||NA ||NA || ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 || 9b9a2996570b20e 2019/09/15 || |
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 |
test editing
Benchmark platforms
No. |
Hostname |
Location |
Name |
OS |
CPU/MEM |
NCOREs |
Mathlib |
Node01 |
AMD-Radoen VII |
NWU |
BSuo |
Cent OS 7.6 |
i9-9900K 3.6G/64G |
8 |
MKL |
Node02 |
Bsuo-Mac |
NWU |
BSuo |
MacOS 10.14.4 |
i7-8559U 2.7G/16G |
4 |
Netlib |
Node03 |
gpu-amd |
NWU |
Bsuo |
CenOS 6.6 |
i7-4790K 3.6G/32G |
4 |
MKL |
Node05 |
gpu02 |
NWU |
Bsuo |
CentOS 7.6 |
E5-2680v4 2.4GH/128G |
28 |
MKL |
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 |
Node03 |
4 |
539.2 |
144.7 |
NA |
NA |
ifort 13.0.1, -O2 |
gcc 6.1.0, -O2 |
9b9a2996570b20e 2019/09/15 |
Node05 |
8 |
321.3 |
91.2 |
NA |
NA |
ifort 15.0.1, -O2 |
gcc 4.8.5, -O2 |
9b9a2996570b20e 2019/09/15 |