[gmx-users] error 1-4 interaction
feenstra at chem.vu.nl
Thu Jul 22 10:49:55 CEST 2004
Maarten Wolf wrote:
> I am running simulations on a protein/water system. Until now I used cut-off for both the coulomb as the VdW interactions. However I am wondering if the Coulomb Cut-off is appropriate for my system. So I performed a simulation using PME. It starts all fine but after app 25000 steps of 0.002 ps I get the following error message:
> Warning: 1-4 interaction between 272 and 275 at distance larger than 1.9
> nm These are ignored for the rest of the simulation turn on -debug for
> more information Wrote pdb files with previous and current coordinates
> /var/spool/PBS/mom_priv/jobs/42397.ruben.SC: line 2: 17951 Segmentation
> fault mdrun -s topol.tpr
> Can anybody explain to me what this error means?
Probably your system is exploding. Look at energies and/or conformations.
You may want to increase nstener or nstxtcout, and/or set LOGBUFS = 0 to
turn of buffering of file output.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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