Rerun - RDF

Please post to the list, not to me.

If you ran NPT in the first simulation, your box size
changed. So you need to read in that box size
in the rerun command. It has an option for that

(actually via the read dump args used in rerun).

If you use the same pair style in the rerun script,
you should get the same thermo output as the original
run. Keep working on it until you do. Then adding
the RDF commands to the rerun script should be simple.

Steve

Dear Steve,

Thanks Steve for the suggestion. But I am unable to figure out the basic things itself.
I tried to break down the problem into small parts. I tried without RDF.
I had saved the simulation at intermittent points as well. First problem was that the the restart file did not show any warning of inconsistent image flags, where as the rerun command showed that. Is it because of the wrong restart file used?

Say i have a coordinate file starting from 5.9 millionth time step, I have a restart file at 5.8, 5.9 and 6 million. Which one will have the corresponding image flags? (My guess is 5.9 million, but it was not working either). Depending upon what I use the temperature that was output (with the same cutoff) was different. Am i missing something more here? I am also attaching the input script. I used box command along with dump command.

rerun.rdf has the input script

op.txt has the condensed output from log file

log.rerun has the rerun log file which has the warning regarding the image flags

Thanks in advance

Regards

Vaidyanathan M S

UT Austin

op.txt (453 Bytes)

rerun.rdf (1.21 KB)

log.rerun (17.8 KB)

You mention restart files and the rerun command. The
rerun command works with dump (text) files which may
or may not have image flags (its up to you and the
dump command you use to output it). The read_dump

doc page (used by rerun) explains how image

flags are treated in great detail.

I suggest you work thru your issues with a
small system, running for 100 timesteps, not 6 million.

Steve