Re: [gmx-users] 2019.2 not using all available cores

2019-08-21 Thread Dallas Warren
I've discovered an option that caused 2019.2 to use all of the cores correctly. Use "-pin on" and it works as expected, using all 12 cores, CPU load being show as appropriate (gets up to 68% total CPU utilisation) Use "-pin auto", which is the default, or "-pin off" and it will only use a single

[gmx-users] 2019.2 not using all available cores

2019-05-08 Thread Dallas Warren
gmx 2019.2 compiled using threads only uses a single core mdrun_mpi compiled using MPI only uses a single core, gmx 2016.3 using threads uses all 12 cores. For compiling thread version of 2019.2 used: cmake .. -DGMX_GPU=ON -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-2019.2 For compiling