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


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.

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?