Benchmarks

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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.