[gmx-users] Inconsistency in user input:

Atila Petrosian atila.petrosian at gmail.com
Thu Aug 2 14:47:39 CEST 2018

Dear gromacs users,

I am doing md simulation (nvt equilibration step) using gromacs version

After using (gmx_mpi mdrun -v -deffnm nvt_pr -nb gpu), I encountered with:

Program:     gmx mdrun, version 2018.2
Source file: src/gromacs/taskassignment/decidegpuusage.cpp (line 292)
Function:    bool gmx::decideWhetherToUseGpusForNonbonded(gmx::TaskTarget,
const std::vector<int>&, EmulateGpuNonbonded, bool, bool, bool)

Inconsistency in user input:
Nonbonded interactions on the GPU were required, but not supported for these
simulation settings. Change your settings, or do not require using GPUs.

How to resolve it?

I did this simulation using gromacs version 5.1.3, without error.

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