Benchmark types:
- basic: Structure calculation of a protein with 114 amino acid residues, 1737 NOE distance restraints, 110 torsion angle restraints. 50 conformers are calculated using 4000 torsion angle dynamics steps per conformer.
- auto: Structure calculation with automated NOESY assignment of a protein with 114 amino acid residues, 4732 NOESY cross peaks, 88 torsion angle restraints. 8 x 100 = 800 conformers are calculated using 10000 torsion angle dynamics steps per conformer.
- test suite: Complete CYANA 3.0 test suite, comprising the 'basic' and 'auto' calculations, as well as structure calculations for homodimers, using RDCs, pseudocontact shifts, etc.
Computer systems:
- Desktop: Desktop computer with 1 Intel Core2 Quad CPU Q6600, 2.40 Ghz, 3.0 GB memory, Ubuntu 8.04 Linux, gfortran (-O3) Fortran compiler.
- Server: Linux cluster system with 20 nodes, each having 2 Intel Xeon Quad CPU E5462, 2.80 Ghz, 16 GB memory, Ubuntu 8.04 Linux, Intel Fortran compiler.
Computation times (seconds):
| Cumputer system
|
Number of processors (cores)
|
basic
|
auto
|
test suite
|
| Desktop |
1 |
x |
x |
x
|
| Desktop |
4 |
? |
? |
?
|
| Server |
1 |
144 |
? |
?
|
| Server |
10 |
16 |
762 |
2997
|
| Server |
20 |
10 |
420 |
1623
|
| Server |
50 |
5 |
221 |
807
|
| Server |
100 |
5 |
152 |
529
|