[gmx-users] Inconsistency in user input:

Mark Abraham mark.j.abraham at gmail.com
Thu Aug 2 16:01:54 CEST 2018


Things like multiple energy groups have never been supported on GPUs. Old
versions of GROMACS ran them anyway, filling most energy groups values with
zeros, if I recall correctly. However, that behaviour is somewhere between
rather surprising and wrong (since you specified -nb gpu), so now mdrun
observes the inconsistency and requires clarity. If you want the energy
terms, you will need to run on the CPU, as you did. But generally the
better approach is to simulate on the GPU and use mdrun -rerun with a tpr
with energy groups if you need those values for an analysis. (It's unlikely
we'll ever support such groups running on the GPU, since there are few good
uses for it, and the code would run slowly.)


On Thu, Aug 2, 2018 at 1:51 PM Atila Petrosian <atila.petrosian at gmail.com>

> With gmx_mpi mdrun -v -deffnm nvt_pr, there is not error.
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