GROMACS version: 2025.0
GROMACS modification: No
pmx version: 0+untagged.888.g09b57c6
Hello,
I’m currently trying to setup and perform ABFE calculations using GROMACS and PMX. For complex simulation in vacuum (solvent removed, left several ions for neutralizing system) with lambda = 1 during NVT equilibration after 2 ns out of 4 ns (after energy minimization) got following error:
WARNING: Listed nonbonded interaction between particles 1 and 30
at distance 8.649 which is larger than the table limit 2.430 nm.
This is likely either a 1,4 interaction, or a listed interaction inside
a smaller molecule you are decoupling during a free energy calculation.
Since interactions at distances beyond the table cannot be computed,
they are skipped until they are inside the table limit again. You will
only see this message once, even if it occurs for several interactions.
IMPORTANT: This should not happen in a stable simulation, so there is
probably something wrong with your system. Only change the table-extension
distance in the mdp file if you are really sure that is the reason.
terminate called after throwing an instance of 'gmx::InternalError'
what(): Freeing of the device buffer failed. CUDA error #700 (cudaErrorIllegalAddress): an illegal memory access was encountered.
Aborted (core dumped)
free energy options for run:
free-energy = yes
couple-moltype = MOL
couple-lambda0 = vdw-q
couple-lambda1 = none
couple-intramol = yes
init-lambda = 1
sc-function = gapsys
sc-alpha = 0.3
sc-sigma = 0.25
sc-power = 1
sc-coul = yes
How can I solve this issue?