[gmx-users] Error with LINC warning

Hi there, I am running gromacs in parellel with mpi interface..(np 20) but it is exiting with the following error in output file . . . .Step 0, time 0 (ps) LINCS WARNING relative constraint deviation after LINCS: max 1.151530 (between atoms 2685 and 2686) rms 0.187095 bonds that rotated more

Re: [gmx-users] Error with LINC warning

There are several hundred posts about LINCS warnings in the list archive that should provide a starting point. Also have a look here: http://wiki.gromacs.org/index.php/Errors#LINCS.2FSETTLE.2FSHAKE_warnings -Justin vivek sharma wrote: Hi there, I am running gromacs in parellel with mpi