[lammps-users] would you please help me about LAMMPS?

Dear friends

I want to run a system only containing water molecules. In my simulation there are 24 molecule that arrenged in 3 dimention. I was chosen lj/cut/coul/tip4p pair style with pppm/tip4p kspace style but when the program is running, the ERROR:out of range atoms-cannot compute PPPM is seen. Therefore according to the manual I used neight-modify and decresaed the time step and increased the first gap betwen molecules but the error still is in my work.Some times I recive the other error: Could not creat 3d FFT plane.

Would you please help me?

How can I remove theses problems?

Thanks alot for your time and attention.


You have an ill-formed system, and the MD is blowing
up when you start to run. Probably the initial thermodyanmics
output is bad as well.


As Steve said, your system is probably in some high energy configuration. When I have such a configuration I find it helpful to run a short minimization before trying dynamics.

Quoting nahid khiabani <[email protected]>: