Table 3. Best production time (ns per day) for the different test systems (AMOEBA force field) using various methods. Number of atoms and optimal number of cores are given for each systems. All timings are given for Intel Haswell processors. Reference canonical Tinker CPU times are given for Open-MP computations using 8 cores. All computations were performed using a RESPA (2 fs) integrator if not specified otherwise. ASPC = Always Stable Predictor Corrector.53 N.A. = Non Applicable due to memory limitations. GPU production times were obtained using the Tinker-OpenMM software34 (CUDA 7.5), the JI/DIIS solver and a GTX 1080 NVIDIA card.

Systems	Ubiquitin	DHFR	COX-2	STMV	Ribosome
Number of atoms	9737	23 558	174 219	1 066 628	3 484 755
Tinker-HP number of CPU cores	480	680(960)	2400	10 800	10 800
PCG (10–5 D, ASPC)	8.4	6.3(7.2)	1.6	0.45	0.18
TPCG2	10.42	7.81(8.93)	1.98	0.56	0.22
TPCG2/RESPA (3 fs)	15.62	11.71(13.39)	2.98	0.84	0.34
CPU OPEN-MP	0.43	0.21	0.024	0.0007	N.A.
GPU (GTX 1080)	10.97	7.85	1.15	N.A.	N.A.

Systems (water boxes)	Puddle	Pond	Lake	Sea	Ocean
Number of atoms	96 000	288 000	864 000	7 776 000	23.3 × 106
Tinker-HP number of CPU cores	1440	2400	7200	7104	12 288
PCG (10–5 D, ASPC)	2.54	1.3	0.52	0.062	0.0077
TPCG2	3.10	1.59	0.63	0.076	0.01
TPCG2/RESPA (3 fs)	4.65	2.38	0.95	0.11	0.014
CPU OPEN-MP	0.050	0.014	0.003	N.A.	N.A.
GPU (GTX 1080)	2.06	0.80	0.21	N.A.	N.A.