Table 1. Performance test – the wall time of a single calculation of structure factors and their derivatives at 5/6 Å resolution.

Structure ID code†	QANQIG	3p4j	1ejg	4q4g	1f8b
Space group	P212121	P212121	P21	P212121	I432
No. of atoms	169	586	942	3461	5916
No. of atom types‡	20	42	40	62	54
No. of reflections§	6490	23837	31597	153346	458685
Relative computational cost¶	4.4	55.9	59.5	2122.9	65125.9
Execution wall time
Time units	ms	s	s	s	min:s
Intel Xeon E5-2697 v3
1 core	515	8.7	10.1	310	105:21
4 cores	126	2.18	2.57	78	26:24
14 cores	37	0.63	0.74	22	7:43
NVIDIA Tesla K20	100	0.45	1.28	10.6	3:59
NVIDIA Tesla K80	60	0.3	2.97	7.3	2:53

^†The CSD refcode in the case of QANQIG and the PDB ID in the other cases. QANQIG – 10 residue peptide (Aravinda et al., 2004 ▸); 3p4j – Z-DNA hexamer duplex d(CGCGCG) (2) (Brzezinski et al., 2011 ▸); 1ejg – crambin (Jelsch et al., 2000 ▸); 4q4g – peptidoglycan endopeptidase RipA (Squeglia et al., 2014 ▸); 1f8b – complex of native influenza virus neuraminidase (carbohydrate chains and solvent water molecules removed; Smith et al., 2001 ▸).

^‡Structures were parametrized with the use of the UBDB bank (Jarzembska & Dominiak, 2012 ▸) and the LSDB program (Volkov et al., 2004 ▸) supported by manual interventions in the case of disordered parts.

^§The lists of reflection indices were generated with the help of cctbx (Grosse-Kunstleve et al., 2002 ▸).

^¶Equal to No. of symmetry operations used in calculations times No. of reflections times No. of atoms (in millions).