Dear lammps users
does anyone of you have experience in setting up a water simulation using npt or press/berendsen? NPT works but does not lead to an decay in the pressure i.e. it fluctuates between -500 and +500 bar (also after a run of 1ns) as in an NVT ensemble at room temperature without pressure calibration. The press/berendsen however, interrupts always immediately with an “Out of range atoms - cannot compute PPPM” error right at the beginning of the simulation. I also tried to run first a NVT sim. and then use the restart file for press/berendsen to have a more feasible particle configuration, but with the same result. I used the attached input script and a starting configuration of water molecules on an periodic cubic fcc lattice (box length 29.6 A for 864 molecules).
Hope anyone can help me
Thank you
Sabine
in.wasser_npt (674 Bytes)