OpenMM benchmark
OpenMM is high-performance toolkit for molecular simulation. This directory includes a test based on the 1400k atom benchmark from the HECBioSim suite. Note: this benchmark can run only on systems with a CUDA GPU.
Usage
From the top-level directory of the repository, you can run the benchmarks with
Figure of merit
The output of the program looks like
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Kinetic Energy (kJ/mole)" "Total Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
10.0% 1000 -15688785.887127012 3656752.4413931114 -12032033.445733901 301.1644297760901 0 --
20.0% 2000 -15722326.52227436 3651648.2543405197 -12070678.26793384 300.7440568884525 8.58 2:41
30.0% 3000 -15748457.618506134 3653282.2518931925 -12095175.366612941 300.8786303793008 8.6 2:20
40.0% 4000 -15766187.389856085 3650127.3583686342 -12116060.03148745 300.6187982674595 8.6 2:00
50.0% 5000 -15771978.47168088 3640930.7606806774 -12131047.711000202 299.86138082043146 8.61 1:40
60.0% 6000 -15779433.041706115 3640669.6428865143 -12138763.398819601 299.8398755660168 8.65 1:19
70.0% 7000 -15774388.543227583 3646512.6161559885 -12127875.927071594 300.3210937346243 8.67 0:59
80.0% 8000 -15777731.520400822 3641287.017230322 -12136444.5031705 299.89072155441534 8.68 0:39
90.0% 9000 -15784781.923775911 3647212.6162459007 -12137569.30753001 300.3787446506489 8.7 0:19
100.0% 10000 -15794411.8787518 3646944.5551444986 -12147467.323607301 300.3566675562755 8.71 0:00
The figure of merit is the speed of the last step, in units of ns/day.
In this example, the capture figure of merit is 8.71.