Hi,
I am trying to dump stresses during minimization and always end up
getting a segmentation fault. However, I am able to dump the stresses
after minimization with a " run 0 " command. I have listed a simple
input file that produces a segmentation fault below. Can stresses be
dumped during minimization? If so, can someone point out what is the
mistake in the input script?
No, stresses (and per-atom energy and centro) cannot be dumped
during minimization. Someone else caught this problem, but I haven't
yet posted the patch. The patch will simply check if you are doing this
and flag an error.
This is a feature that can be added, it just takes a bit of work. I didn't
think about it when minimization was first released. Your work around
(run 0) is a good one.
Steve