Benchmarks: Difference between revisions
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=== Benchmark results: === | === Benchmark results: === | ||
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|colspan="3"|'''Computation time (s)''' | |colspan="3"|'''Computation time (s)''' | ||
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|width="15%"|''' | |width="15%"|'''Basic''' | ||
|width="15%"|''' | |width="15%"|'''Auto''' | ||
|width="15%"|''' | |width="15%"|'''Test suite''' | ||
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|Desktop (intel) || 1 || 228 || ? || ? | |Desktop (intel) || 1 || 228 || ? || ? | ||
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==== Benchmark types: ==== | ==== 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. | ||
Revision as of 21:35, 3 December 2008
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.