In a new method I have been coding up, at the end of a run, I want the code to automatically output a dump file and a restart file. The code is meant to run on multiple partitions, but only one outputs this information.
I am able to get that to happen (using lines 273-283 of the attached file), and the dump file looks correct. However, the binary restart file seems to be missing atoms. I can’t sort out where they could have ‘gone’ - the kinetic energies and timesteps don’t indicate atoms flying away. However, when I just put a ‘write_restart’ line after my function call in the input file, all works fine - the restart file is complete. Am I missing some step in calling the code that does the output - I copied it from a similar section of code in min_cg.cpp?
David E. Farrell
email: [email protected]…435…
run_PRD.cpp (10.5 KB)