GROMACS modification: Yes/No
Here post your question Dear all
I have a protein with 1072 amino acids. I want to run a MD simulation on the same for a period of 50ns. How much my MD run time will take if I am using the system with below specifications.
GPUs – 8 x Tesla V100
GPU Memory – 256 GB total system
CPU – Dual 20-core Intel Xeon E5-2698 v4 2.2 GHz
NVIDIA CUDA cores – 40,960
NVIDIA Tensor cores (on V100 based systems) – 5,120
System Memory – 512 GB 2.133 GHz DDR4 RDIMM
Storage – 4 x 1.92 TB SSD RAID-0
Network – Dual 10 GbE
Run a benchmark and see. Note that the number of residues in your protein is irrelevant; its physical dimensions will govern the size of the system (box size, number of waters, etc) and that will dictate how fast the simulation will run. No one here can tell you that.