MD Simulation: GPU Number

Parameter
Software	NAMD
Version	2.13
GPU	P100/16Gb (Taiwania 1) V100/32Gb (Taiwania 2)
CPU/GPU ratio	4:1. *10:1
Number of molecules	257 aa, 49577 atoms
Simulation time	50 ns

1. The maximum ratio of CPU:GPU is 10:1 at Taiwania 1 and 4:1 at Taiwania 2.
2. For NAMD, the number of distributed atom on each GPU should be more than 10000. The test here only evaluated 4 GPUs due to the size of data.
3. The suggested CPU:GPU ratio for NAMD 2.13 is from 8:1 to 25:1 according to the NAMD offical document.

MD Simulation: CPU Number

Parameter
Software	NAMD
Version	2.13
GPU	P100/16Gb x1 (Taiwania 1) V100/32Gb x1 (Taiwania 2)
Number of molecules	257 aa, 49577 atoms
Simulation time	50 ns

1. The maximum ratio of CPU:GPU is 10:1 at Taiwania 1 and 4:1 at Taiwania 2.
2. For NAMD, the number of distributed atom on each GPU should be more than 10000. The test here only evaluated 4 GPUs due to the size of data.
3. The suggested CPU:GPU ratio for NAMD 2.13 is from 8:1 to 25:1 according to the NAMD offical document.