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Size: 3043
Comment:
|
Size: 3019
Comment:
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| Deletions are marked like this. | Additions are marked like this. |
| Line 19: | Line 19: |
| ||Node05 ||Bsuo-NCU||NWU ||Bsuo || Unbuntu 18.04.2 || i7-8809G 3.1GH/32G || 4 || MKL|| ||Node06 ||Ryzen7||COSCAR/CNIC ||YJMa || Unbuntu 18.04.3 || Ryzen7-3700X 3.6G/64G || 8 || MKL|| |
||Node05 ||Bsuo-NCU ||NWU ||Bsuo ||Unbuntu 18.04.2 ||i7-8809G 3.1GH/32G ||4 ||MKL || ||Node06 ||Ryzen7 ||COSCAR/CNIC ||YJMa ||Unbuntu 18.04.3 ||Ryzen7-3700X 3.6G/64G ||8 ||MKL || |
| Line 24: | Line 25: |
| Line 33: | Line 33: |
| ||Node04 ||28 ||99.6 ||27.9 || NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node05 ||4 || 438.1 ||115.1 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node06 ||4 || 437.7 ||120.6 ||NA ||NA ||gfortran 7.4.0, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || |
||Node04 ||28 ||99.6 ||27.9 ||NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node05 ||4 ||438.1 ||115.1 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node06 ||4 ||437.7 ||120.6 ||NA ||NA ||gfortran 7.4.0, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || |
| Line 37: | Line 37: |
| Computational time from the third party program. | Computational time from the third party program. |
| Line 40: | Line 43: |
| ||Node05 ||4 || 453.1 ||122.6 ||NA ||NA || NA || NA || Package1/MPI || ||Node01 ||8 || 315.1 ||82.4 ||NA ||NA || NA || NA || Package1/MPI || ||Node05 ||4 || ||65.4 ||242.7 ||NA || NA || NA || Package1 shareMemory || |
||Node05 ||4 ||453.1 ||122.6 ||NA ||NA ||NA ||NA ||Package1/MPI || ||Node01 ||8 ||315.1 ||82.4 ||NA ||NA ||NA ||NA ||Package1/MPI || ||Node05 ||4 ||242.7 ||65.4 ||NA ||NA ||NA ||NA ||Package2/SHMM || |
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 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 |
Node04 |
gpu02 |
NWU |
Bsuo |
CentOS 7.6 |
E5-2680v4 2.4GH/128G |
28 |
MKL |
Node05 |
Bsuo-NCU |
NWU |
Bsuo |
Unbuntu 18.04.2 |
i7-8809G 3.1GH/32G |
4 |
MKL |
Node06 |
Ryzen7 |
COSCAR/CNIC |
YJMa |
Unbuntu 18.04.3 |
Ryzen7-3700X 3.6G/64G |
8 |
MKL |
SCF energy and gradient : ERI and Schwartz prescreeening
All times in the following tables are the wall time in seconds.
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 |
Node04 |
8 |
321.3 |
91.2 |
NA |
NA |
ifort 15.0.1, -O2 |
gcc 4.8.5, -O2 |
9b9a2996570b20e 2019/09/15 |
Node04 |
4 |
568.2 |
167.1 |
NA |
NA |
ifort 15.0.1, -O2 |
gcc 4.8.5, -O2 |
9b9a2996570b20e 2019/09/15 |
Node04 |
28 |
99.6 |
27.9 |
NA |
NA |
ifort 15.0.1, -O2 |
gcc 4.8.5, -O2 |
9b9a2996570b20e 2019/09/15 |
Node05 |
4 |
438.1 |
115.1 |
NA |
NA |
ifort 17.0.5, -O2 |
gcc 7.4.0, -O2 |
9b9a2996570b20e 2019/09/15 |
Node06 |
4 |
437.7 |
120.6 |
NA |
NA |
gfortran 7.4.0, -O2 |
gcc 7.4.0, -O2 |
9b9a2996570b20e 2019/09/15 |
Computational time from the third party program.
Platform |
NCores |
DNA-1 . |
Taxol |
Fortran |
C |
Program |
||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
|||||
Node05 |
4 |
453.1 |
122.6 |
NA |
NA |
NA |
NA |
Package1/MPI |
Node01 |
8 |
315.1 |
82.4 |
NA |
NA |
NA |
NA |
Package1/MPI |
Node05 |
4 |
242.7 |
65.4 |
NA |
NA |
NA |
NA |
Package2/SHMM |