Please keep the list in the loop.
Comments below.
Steve
Hi Steve:
Thanks a lot for this explanation. I have a few more questions:
1) Can I infer from your words that saving restart file periodically has
much smaller influence on MD than on minimization?
A restart file is just a round-off issue. A minimization is just a
pre-processing
step. Neither have any "influence" on MD per se.
2) You said writing restart files affects ordering of atoms, but I guess
atom types wouldn't be changed. Am I right?
no change in atom types
3) So far I only know how to write a restart file on a periodically. I am
wondering how to set it as only writing the file when a calculation
(minimization) ends.
Use the write_restart command.