Timer timeout command and fix temper do not work together

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1

Hello,

I am finding that the “timer timeout xx:xx:xx” command does not work when “fix temper” is used.
The timeremain thermo output ends up going negative and the simulation is not stopped when the timeout time is exceeded.

How can I make a tempering simulation terminate cleanly when a set wall time limit is reached?

Thanks

2

Hello,

I am finding that the “timer timeout xx:xx:xx” command does not work when “fix temper” is used.

there is no “fix temper” fix style in LAMMPS. only “temper” command.

The timeremain thermo output ends up going negative and the simulation is not stopped when the timeout time is exceeded.

How can I make a tempering simulation terminate cleanly when a set wall time limit is reached?

the timer/timeout functionality has been added to the minimizer and integrator “driver” routines. however, higher level “drivers” like the ‘temper’ command or “prd” or “neb” or similar, need to be adapted for it. that will require some c++ programming.

axel.

3

FWIW, support for using timer timeout in temper commands will be added to LAMMPS soon: https://github.com/lammps/lammps/pull/1604
axel.