Benchmarks: Difference between revisions
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February 2010 | |||
===== Computer systems: ===== | ===== Computer systems: ===== | ||
Revision as of 09:40, 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 | ? | ? | |
| Desktop (gfortran) | 1 | 326 | ? | ? |
| 4 | ? | ? | ? | |
| Mac mini (intel) | 2 | 87 | 4092 | 14977 |
| Mac mini (gfortran) | 2 | ? | ? | ? |
| Server | 1 | 144 | ? | ? |
| 10 | 16 | 762 | 2997 | |
| 20 | 10 | 420 | 1623 | |
| 50 | 5 | 221 | 807 | |
| 100 | 5 | 152 | 529 | |
February 2010
Computer systems:
- Laptop: Laptop computer with 1 Intel Core 2 Duo L7800 dual-core CPU, 2.00 Ghz, 2.0 GB memory, Cygwin under Windows Vista, g95 Fortran compiler.
- Desktop: Desktop computer with 1 Intel Core 2 Q9400 quad-core CPU, 2.66 Ghz, 4.0 GB memory, Ubuntu 8.10 Linux, Intel 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, OpenMPI.
- Mac mini: Mac mini with 1 Intel Core 2 Duo dual-core CPU, 2.53 Ghz, 4.0 GB memory, Mac OS X 10.6.2 (Snow Leopard), Intel or gfortran (-O3) Fortran compiler.
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, structure calculations using RDCs, pseudocontact shifts, etc.