Benchmarks: Difference between revisions
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=== Computation times (seconds): === | === Computation times (seconds): === | ||
{|border="1" cellpadding="5" cellspacing="0" | {|border="1" cellpadding="5" cellspacing="0" style="text-align:center" | ||
|- | |- | ||
|'''Computer system''' | |'''Computer system''' | ||
|'''Number of processors (cores)''' | ||'''Number of processors (cores)''' | ||
|width="15%"|'''basic''' | |width="15%"|'''basic''' | ||
|width="15%"|'''auto''' | |width="15%"|'''auto''' | ||
|width="15%"|'''test suite''' | |width="15%"|'''test suite''' | ||
|- | |- | ||
|Desktop || | |Desktop || 1 || 228 || x || x | ||
|- | |- | ||
|Desktop || 4 || ? || ? || ? | |Desktop || 4 || ? || ? || ? | ||
Revision as of 19:41, 3 December 2008
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.
Computer systems:
- Desktop: Desktop computer with 1 Intel Core2 Quad CPU Q6600, 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 Quad CPU E5462, 2.80 Ghz, 16 GB memory, Ubuntu 8.04 Linux, Intel Fortran compiler, OpenMPI.
Computation times (seconds):
| Computer system | Number of processors (cores) | basic | auto | test suite |
| Desktop | 1 | 228 | x | x |
| Desktop | 4 | ? | ? | ? |
| Server | 1 | 144 | ? | ? |
| Server | 10 | 16 | 762 | 2997 |
| Server | 20 | 10 | 420 | 1623 |
| Server | 50 | 5 | 221 | 807 |
| Server | 100 | 5 | 152 | 529 |