Re: [gmx-users] How to properly use tune_pme?

2019-12-12 Thread Marcin Mielniczuk
Hi! I've just realized that my reply stayed in drafts. This worked for me, thanks a lot! Btw. if anyone else encounters such a problem: tune_pme works out of the box only if a shared filesystem is present. Otherwise, the modified tpr files need to be copied manually between the nodes. Regards,

Re: [gmx-users] How to properly use tune_pme?

2019-11-22 Thread Kutzner, Carsten
Hi, > Am 21.11.2019 um 17:15 schrieb Marcin Mielniczuk : > > Hi, > > I'm trying to make use of tune_pme to find out the optimal number of PME > ranks. My command line is: > UCX_LOG_LEVEL=info MPIRUN="mpirun" ./gmx_mpi tune_pme -v -s > ../tip4p_min2 -mdrun "./gmx_mpi mdrun" -np 4 > When started