[gmx-users] Gromacs on CPU runs fine, same calculation crashes on GPU with nonbonded interaction larger than table limit

[Marc Hoemberger]

Hi everyone,

I ran a targeted md simulation with gromacs 5.1.4 + plumed 2.4.0 on a
32-core node. The simulation worked well, however when I wanted to try to
run the identical simulation (same starting points etc) on a CPU/GPU node
the run crashes with two warnings of the following type:

WARNING: Listed nonbonded interaction between particles X and Y at distance
Z which is larger than the table limit W nm.

I know that my system is equilibrated well, and the same setup does work
perfect on the CPU only run.

For running the GPU run I use -ntomp 4 and one gpu, with -pin on. I use
CUDA 7.0.28 and gromacs 5.1.4 with plumed 2.4.0.

If there is any additional information that could help, let me know and I
will provide it.

Best,
Marc