Hi - I was curious if there was a way to produce a dump file containing only the final configuration of a minimization or standard run (or at most the initial and final states). If so - how would this need to be done?
Dave
David E. Farrell
Graduate Student
Mechanical Engineering
Northwestern University
email: d-farrell2@…435…
Hi - I was curious if there was a way to produce a dump file containing only
the final configuration of a minimization or standard run (or at most the
initial and final states). If so - how would this need to be done?
not sure if there is a direct way, but you might be
able to fake it by doing a regular run without any
output and then open the dump and do a run for 1 MD
step in the same script to get your final config (as the first).
cheers,
axel.
for the initial and final state, it seems that setting the dump frequency to the maximum number of steps is a good way, since it will automagically put the last step into the dump ‘queue’
still looking for a way to get just the final state though.
Dave
After a run (dynamics or min) you could always do
dump 1 all atom 1 tmp.dump
run 0
undump 1
I think that will get you the current snapshot w/out changing the system.
Steve