Computational Performance

The examples below demonstrate the performance of Promethium’s DFT implementation across a range of system sizes. All calculations were performed on a single NVIDIA A100 GPU with 80 GB of memory using the ωB97M-V functional, a modern high-accuracy DFT method, and large basis sets representative of production scientific workloads.

System description:​
C-terminal zinc finger of the Human RING finger protein 141 (RFP141). ​
Timing:
5.6 hours ​
Calculation details:
Calculation result:
Energy and gradient​
Level of theory:
ωB97M-V/def2-TZVPP​
Implicit solvent:
PCM with ε=78.4​
Number of atoms:
652 atoms​
Number of basis functions:
15022 basis functions​
PDB ID:
5XEK
Supporting files
System description:​
Solution structure of the human metallochaperone HAH1 loaded with Cu(I).​
Timing:
11.9 hours ​
Calculation details:
Calculation result:
Energy and gradient​
Level of theory:
ωB97M-V/def2-TZVP​
Implicit solvent:
PCM with ε=78.4​
Number of atoms:
1044 atoms​
Number of basis functions:
19189 basis functions​
PDB ID:
1TL4​
Supporting files
System description:​
S100B calcium binding protein loaded with Ca2+.​
Timing:
7.0 hours ​
Calculation details:
Calculation result:
Energy and gradient​
Level of theory:
ωB97M-V/def2-SVP​
Implicit solvent:
PCM with ε=78.4​
Number of atoms:
1514 atoms​
Number of basis functions:
14608 basis functions​
PDB ID:
4PE7​
Supporting files
System description:​
Zinc binding domain of a polyhistidine triad (Pht) protein from streptococcus pneumoniae.​
Timing:
19.6 hours
Calculation details:
Calculation result:
Energy and gradient​
Level of theory:
ωB97M-V/def2-SVP​
Implicit solvent:
PCM with ε=78.4​
Number of atoms:
2056 atoms​
Number of basis functions:
19436 basis functions​
PDB ID:
3ZFJ
Supporting files
System description:​
The B subunit of the ammonia monooxygenase enzyme from the ammonia-oxidizing archaea Nitrosocaldus yellowstonii.​
Timing:
19.3 hours ​
Calculation details:
Calculation result:
Energy and gradient​
Level of theory:
ωB97M-V/def2-SV(P)​
Implicit solvent:
PCM with ε=78.4​
Number of atoms:
2367 atoms​
Number of basis functions:
19052 basis functions​
PDB ID:
4O65
Supporting files
System description:​
A human ionotropic glutamate receptor (iGluR) protein with a quinazolinedione sulfonamide bound. ​
Timing:
27.6 hours ​
Calculation details:
Calculation result:
Energy only​
Level of theory:
HF-3c/MINIX​
Implicit solvent:
PCM with ε=78.4​
Number of atoms:
8223 atoms​
Number of basis functions:
24820 basis functions​
PDB ID:
3R7X
Supporting files