Benchmarks: Difference between revisions
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| Line 19: | Line 19: | ||
| 4 || ? || ? || ? | | 4 || ? || ? || ? | ||
|- | |- | ||
|Server || 1 || 144 || ? || ? | |rowspan="5"|Server || 1 || 144 || ? || ? | ||
|- | |- | ||
| | | 10 || 16 || 762 || 2997 | ||
|- | |- | ||
| | | 20 || 10 || 420 || 1623 | ||
|- | |- | ||
| | | 50 || 5 || 221 || 807 | ||
|- | |- | ||
|100 || 5 || 152 || 529 | |||
|- | |- | ||
|} | |} | ||
Revision as of 20:39, 3 December 2008
Benchmark results:
| Computer system | Number of processors (cores) | Computation time (s) | ||
| Basic | Auto | Test suite | ||
| Desktop (intel) | 1 | 228 | ? | ? |
| 4 | ? | ? | ? | |
| Desktop (gfortran) | 1 | 326 | ? | ? |
| 4 | ? | ? | ? | |
| Server | 1 | 144 | ? | ? |
| 10 | 16 | 762 | 2997 | |
| 20 | 10 | 420 | 1623 | |
| 50 | 5 | 221 | 807 | |
| 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.