[gmx-users] How to improve the performance of simulation in HPC (finding optimal number of nodes and processors)

ode+40 computer nodes 40X2x Intel Xeon E5-2680v4 (28 threads for one E5-2680) 10 TB RAM 40 TB Hard disk Master 1X2XE5-2650v4 (24 threads for E5-2650) 128 GB RAM 80TB Hard Disk Thank you Regards -- Santhosh Kumar Nagarajan PhD Research Scholar Department of Genetic Engineering SRM University K

[gmx-users] Running all the processors in HPC

Hi, I am trying to run a 'Protein-Ligand' complex in our university's HPC. There are 32 processors in the cluster. But, while running mdrun it runs in only one CPU. How to cluster all the processors in the HPC? I have searched internet with no luck. The version is 4.6. I also tried running logged