Hi,
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 mdr
With gmx_mpi mdrun -v -deffnm nvt_pr, there is not error.
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Dear gromacs users,
I am doing md simulation (nvt equilibration step) using gromacs version
2018.2.
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:
