Re: [gmx-users] tune_pme error with GROMACS 2018

> On 12. Feb 2018, at 22:44, Daniel Kozuch wrote: > > Carsten, > > I was hoping yo use tune_pme to optimize a REMD job across multiple nodes, > so I think I need it compiled with MPI (please let me know if that logic is > incorrect). Strictly speaking, tune_pme is a

Re: [gmx-users] tune_pme error with GROMACS 2018

Carsten, I was hoping yo use tune_pme to optimize a REMD job across multiple nodes, so I think I need it compiled with MPI (please let me know if that logic is incorrect). I am indeed running on GPU nodes (I tested mdrun on the nodes and and there was no issue). Best, Dan On Mon, Feb 12, 2018

Re: [gmx-users] tune_pme error with GROMACS 2018

Hi Dan, > On 11. Feb 2018, at 20:13, Daniel Kozuch wrote: > > Hello, > > I was recently trying to use the tune_pme tool with GROMACS 2018 with the > following command: > > gmx tune_pme -np 84 -s my_tpr.tpr -mdrun 'gmx mdrun’ Maybe you need to compile gmx without MPI (so