Problems in NPT run in PDLAMMPS

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1

Please direct all correspondence to the LAMMPS mailing list, so that others can see how the issue is resolved.

  1. I will accept that if your PD model is capable of generating a tensile stress of 2.9e12 Pa then maybe it is okay to apply that in the barostat. But it is important to recognize that this stress is not realistic.

  2. The Pdamp parameter is always given in the units that are set in the LAMMPS units command. The LAMMPS example you are referring to probably used the “real” units style, so Pdamp=1000fs. You are using the “si” units style, so Pdamp=1000s. A good rule of thumb is Tdamp = 100timestep, Pdamp=10Tdamp.

  3. Try ramping the target pressure. The slower the ramp, the less likeley you are going to have problems. Or at least, you will be able to see the problems more clearly.

Aidan