[lammps-users] Problem with reseting fix in simulation restart

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1

Hi,

It seems to be problem problem with reseting “fix npt” command when simulation is started from restart file. It occurs in the latest version of lammps. I have two indications of it:

  1. temperature which is set in new simulation doesn’t assigned. simulation runs with old temperature
  2. if I change type of barostat (from aniso to x) - the error “PPPM - cannot calculate atoms” occurs
    Can you check it?

Best regards, Konstantin.

2

Can you post a simple input script (small problem, data file if necessary)
that illustrates the 2 problems? Also, I cannot find the error
message you list in the code - can you be more precise?

Steve