Dear Carsten, thank you for your advice. I'd tried gmx mdrun -deffnm md_0_30 -ntmpi 4 -ntomp 18 -npme 1 -pme gpu -nb gpu, then tried -ntmpi 8 -ntomp 9, later tried -ntmpi 12 -ntomp 6 (the rest of the command being the same) and I feel like neither of them make much of a difference. The CPU performance doesn't seem bad, but the steps are not flowing fast enough. My system involves 130655 atoms and I'm absolutely sure I ran simulation with the very same system a month ago, finishing within 2-3 days by only using option -nt 72. It was the 2016.3 version in which GPU support was disabled. I'm afraid I don't know how to exploit GPU in the most possible efficient way. Anyways, thank you for your suggestion! Lalehan -- Gromacs Users mailing list
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