Benchmarks
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Benchmark results:
| Computer system | Number of processors (cores) | Computation time (s) | ||
| basic | auto | test suite | ||
| Desktop (intel) | 1 | 228 | ? | ? |
| Desktop (intel) | 4 | ? | ? | ? |
| Desktop (gfortran) | 1 | 326 | ? | ? |
| Desktop (gfortran) | 4 | ? | ? | ? |
| Server | 1 | 144 | ? | ? |
| Server | 10 | 16 | 762 | 2997 |
| Server | 20 | 10 | 420 | 1623 |
| Server | 50 | 5 | 221 | 807 |
| Server | 100 | 5 | 152 | 529 |
03-Dec-2008
Computer systems:
- Desktop: Desktop computer with 1 Intel Core-2 Q6600 quadcore CPU, 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 E5462 quadcore CPU, 2.80 Ghz, 16 GB memory, Ubuntu 8.04 Linux, Intel Fortran compiler, OpenMPI.
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.