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| ||Molecule ||Basis sets ||Natoms ||NBFs || ||DNA-1 ||cc-pVDZ ||62 ||625 || ||Bacteriochlorophyll a ||def2-SV(P) ||140 ||1076 || ||Bacteriochlorophyll a dimer ||def2-SV(P) ||280 ||2152 || ||Bacteriochlorophyll a trimer ||def2-SV(P) ||420 ||3228 || |
||Molecule ||Level of theory ||Natoms ||NBFs || ||DNA-1 ||HF/cc-pVDZ ||62 ||625 || ||Bacteriochlorophyll a ||GB3LYP/def2-SV(P) ||140 ||1076 || ||Bacteriochlorophyll a dimer ||GB3LYP/def2-SV(P) ||280 ||2152 || ||Bacteriochlorophyll a trimer ||GB3LYP/def2-SV(P) ||420 ||3228 || |
BDF Benchmark
Contents
These data are used to assess BDF and also benchmark CPU and compilers.
Molecules and basis sets used in benchmarks
Molecule |
Level of theory |
Natoms |
NBFs |
DNA-1 |
HF/cc-pVDZ |
62 |
625 |
Bacteriochlorophyll a |
GB3LYP/def2-SV(P) |
140 |
1076 |
Bacteriochlorophyll a dimer |
GB3LYP/def2-SV(P) |
280 |
2152 |
Bacteriochlorophyll a trimer |
GB3LYP/def2-SV(P) |
420 |
3228 |
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 |
Ubuntu 18.04.2 |
i7-8809G 3.1GH/32G |
4 |
MKL |
Node06 |
Ryzen7 |
COSCAR/CNIC |
YJMa |
Ubuntu 18.04.3 |
Ryzen7-3700X 3.6G/64G |
8 |
MKL |
Node07 |
Actinium2 |
PKU |
wzk |
Debian 3.2.60 |
E5-2660v3 2.6G/256G |
20 |
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 |
Node06 |
8 |
238.9 |
65.7 |
NA |
NA |
gfortran 7.4.0, -O2 |
gcc 7.4.0, -O2 |
9b9a2996570b20e 2019/09/15 |
Test results of bacteriochlorophyll and its oligomers:
Platform |
NCores |
monomer |
dimer |
trimer |
Fortran |
C |
BDF Version |
|||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
|||||
Node07 |
20 |
735.8 |
193.6 |
4385.0 |
968.7 |
12282.8 |
2264.6 |
ifort 15.0.0, -O2 |
icpc 15.0.0, -O2 |
f53d2661688d444 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 |
91.1/47.8 |
NA |
NA |
NA |
NA |
Package1/MPI |
Node01 |
4 |
333.4 |
93.4/90.1 |
NA |
NA |
NA |
NA |
Package1/MPI |
Node05 |
4 |
242.7 |
65.4 |
NA |
NA |
NA |
NA |
Package2/SHMM |