Hi list, I am trying out the new gromacs 2018 (really nice so far), but have a few questions about what command line options I should specify, specifically with the new gnu pme implementation.
My computer has two CPUs (with 12 cores each, 24 with hyper threading) and two GPUs, and I currently (with 2018) start simulations like this: $ gmx mdrun -v -deffnm md -pme gpu -nb gpu -ntmpi 2 -npme 1 -ntomp 24 -gpu_id 01 this works, but gromacs prints the message that 24 omp threads per mpi rank is likely inefficient. However, trying to reduce the number of omp threads I see a reduction in performance. Is this message no longer relevant with gpu pme or am I overlooking something? Thanks /PK -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
