I am trying to start simulation with reaxff but this is the message I am getting . I have used data file of system equilibrated in OPLS (and then I have transformed that data file into data file of charge type in Matlab) .
If I start simulation with fix nve + fix qeq I dont get this mistake, but as soon as I add fix temp/berendsen , I get this mistake. The problem is that I dont understand what is the real reason for mistake and therefor I dont know how to proceed . Is it nececarz to run simulations with fix temp/berendesen or its enough to use just nve/nvt/npt etc ?
I have looked for reaxc.defs.h file and I have found it on my computer in LAMMPS/Benchmarks/Potentials but in that file I could not find any maxspecbond parameter , but I have found /* MBONDDEF = Max number of bonds connected to one atom */ and I guess that should be the same thing , its set to 20 in my file . I am using latest LAMMPS version downloaed 2 months ago .
But I guess its not just enough to change parameter but also its nececary to recompile LAMMPS , but how to do it and which part to recompile etc ?
Any help is apreciate , thanx a lot .