I am calculating the NPT equilibration of copper nanoparticles (containing 60 atoms, a sphere with a diameter of 1 nm) at a water-chloroform interface (number of moles of CHCl3 = 10,038 and number of moles of water = 42,569). During NPT equilibration, I encountered the following error:
Fatal error:
1 of the 143,539 bonded interactions could not be calculated because some atoms
involved moved further apart than the multi-body cut-off distance (0.733112 nm) or the two-body cut-off distance (1.99677 nm), see option -rdd, for pairs
and tabulated bonds also see option -ddcheck
To address this, I changed the nodes to 1 and set the partition to gpuq. The simulation is now running, but it is taking a long time to finish (it has been one week and is still not finished). I tried the same setup with a 4x4x8 box (number of moles of CHCl3 = 494 and number of moles of water = 1,811), but I encountered the same error:
Fatal error:
1 of the 4,490 bonded interactions could not be calculated because some atoms
involved moved further apart than the multi-body cut-off distance (0.672207 nm) or the two-body cut-off distance (1.823 nm), see option -rdd, for pairs
and tabulated bonds also see option -ddcheck
Could anyone help me resolve this issue?
Thanks in advance.