Benchmarks: Difference between revisions
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|rowspan="2"|Desktop (intel) || 1 || ?228 || ? || ? | |rowspan="2"|Desktop (intel) || 1 || ?228 || ? || ? | ||
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| 4 || 57 || 2479 || | | 4 || 57 || 2479 || 8919 | ||
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|rowspan="2"|Desktop (gfortran) || 1 || ?326 || ? || ? | |rowspan="2"|Desktop (gfortran) || 1 || ?326 || ? || ? | ||
Revision as of 11:53, 10 February 2010
Benchmark results for CYANA 3.0:
| Computer system | Number of processors (cores) | Computation time (s) | ||
| Basic | Auto | Test suite | ||
| Laptop | 1 | ? | ? | ? |
| Desktop (intel) | 1 | ?228 | ? | ? |
| 4 | 57 | 2479 | 8919 | |
| Desktop (gfortran) | 1 | ?326 | ? | ? |
| 4 | ? | ? | ? | |
| Desktop (g95) | 1 | ?326 | ? | ? |
| 4 | ? | ? | ? | |
| Mac mini (intel) | 2 | 87 | 4092 | 14977 |
| Mac mini (gfortran) | 2 | 104 | ? | ? |
| Server | 1 | 146 | ? | ? |
| 10 | 16 | 745 | 2775 | |
| 20 | 11 | 412 | 1508 | |
| 50 | 4 | 209 | 734 | |
| 100 | 5 | 142 | 484 | |
February 2010
Computer systems:
- Laptop: Laptop computer with 1 Intel Core 2 Duo L7800 dual-core CPU, 2.00 Ghz, 2 GB memory, Cygwin under Windows 7, g95 Fortran compiler 0.91.
- Desktop: Desktop computer with 1 Intel Core 2 Q9400 quad-core CPU, 2.66 Ghz, 4 GB memory, Ubuntu 8.10 Linux, Intel Fortran compiler 11.1 or gfortran (-O3) Fortran compiler.
- Mac mini: Mac mini with 1 Intel Core 2 Duo dual-core CPU, 2.53 Ghz, 4 GB memory, Mac OS X 10.6.2, Intel Fortran compiler 11.1 or gfortran (-O3) Fortran compiler.
- Server: Linux cluster system with 20 nodes, each having 2 Intel Xeon E5462 quad-core CPUs, 2.80 Ghz, 16 GB memory, Ubuntu 8.04 Linux, Intel Fortran compiler 10.1, 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, including the 'basic' and 'auto' calculations, as well as structure calculations for homodimers, structure calculations using RDCs, pseudocontact shifts, etc.