[lammps-users] would you please help me?

LAMMPS LAMMPS Mailing List Mirror
1

Dear Friends,

I want to simulate water moleculs in NPT ensemble. At first I minimized the system using ‘fix minimize’ and then I use ‘fix npt’ :
fix 3 all npt 2910.0 2910.0 0.001 xyz 2.9752 2.9752 0.1
(2910 is the reduced temperature equal to 25C and 2.9752 is the reduced pressure equal to 1 atm)
but I recieve the following error and warning:

WARNING: One or more atoms are time integrated more than once
Setting up run …
Memory usage per processor = 99.7679 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
242 1800.2055 -4.7878546e+12 0.017421397 -4.7878546e+12 -1.9544884e+10 4913
ERROR: Out of range atoms - cannot compute PPPM

Is it possible help me?

Best regards

Thanks

Nahid

2

First there is no fix minimize
Second, why are you using reduced temperature?
Third, which units command are you using and why?
Fourth, which water model are you using?

3

WARNING: One or more atoms are time integrated more than once

This means you have more than one time integration fix like fix npt or
fix nve defined. It's almost always an error.

Steve