Segmentation fault when using Gromacs with ntmpi > 1 and OPES

[alx.th...@gmail.com]

Hi,

I'm getting segfaults without any further detailing when I try to run a simulation with thread-MPI gromacs. Like this:

gmx mdrun ... -plumed plumed.dat -ntmpi 4 -ntomp 4

If I use only one thread-MPI rank, everything is running well, as expected:

gmx mdrun ... -plumed plumed.dat -ntmpi 1 -ntomp 16

The contents of the plumed.dat file are quite simple, it is just 1D OPES_METAD_EXPLORE run acting on a distance, with no additional walls or calculations.

I haven't found any restrictions on using Plumed with thread-MPI gromacs in the manual. Is there something I am doing wrong, or is it generally not supported?

Best,

Alex

[Michele Invernizzi]

Hi Alex,

It is supported and it should work. you can try the following to debug:

1. are the regtest working correctly? https://github.com/plumed/plumed2/tree/master/regtest
2. do you still have the issue if you use OPES_METAD or METAD instead of OPES_METAD_EXPLORE? (you can get segfaults with gromacs if the bias is too aggressive)
3. can you provide a minimal setup so we can reproduce the issue ourselves? we would need all the input files together with the plumed and gromacs version used

Best,

Michele

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