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

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1

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.

Nahid

2

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.

Steve

3

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.
Matt

Quoting nahid khiabani <[email protected]...>: