Dear users,
I got a serious problem of doing nvt. My system contains ZnO and when I am doing nvt the temperature increases very much. The temperature increases from 300K to 300000K. But I know It should not increase. Please suggest me how can I overcome this problem.
My input script is below:
Dear users,
I got a serious problem of doing nvt. My system contains ZnO and when I am doing nvt the temperature increases very much. The temperature increases from 300K to 300000K. But I know It should not increase. Please suggest me how can I overcome this problem.
this is usually an indication of bad force field parameters or a bad geometry.
Also your damping factor’s too high for temperatures in both NVT and NPT, and also for Pressure in NPT.
As per lammps manual, it must be around 100*(timestep) = 0.1, whereas in your case you have kept it 10, which is 10000*(timesteps). Same applies for iso argument in NPT.
Thank you Axel and Deep for the clarification. When I run the system in gromacs, its working fine. The temperature is constant or fluctuates a little bit. So I think my geometry should correct and I put same force field parameters that I put in gromacs. The simulation is working fine in gromacs and I got the results as expected. Is there any other reasons for failing the temperature constant in lammps?
can you also share the data file?
I have noticed that the timestep you are using is 0.001 fs which is really very small. From my experience the usual timestep is around 1.0 fs for systems described by lennard jones interactions with partial charges. Why do you have to use such small timestep?
Also, is it possible to run simulations without using the “thermo_modify lost ignore” command? Do you get any error messages?
An alternative way of equilibration of your system is to use the nve/limit command (if there are overlaps you will get read of them by sufficiently long MD run). You can also try minimizing the energy before doing the NVT run (with the command minimize).
Regards
Evangelos
Στις Πέμ, 27 Ιουν 2019 στις 9:59 π.μ., ο/η Sasthi Charan Mandal <sasthi.phys@…43…4…> έγραψε: