Benchmarks

Computation times (seconds):

Computer system	Number of processors (cores)	Computation time (s)
		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

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.