[AMBER] Question regarding ntx and irest

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Wed, 25 Sep 2019 10:09:58 +0000

Just out of curiosity, how are these values handled?

I recently got involved in another persons project and we were going to re-evaluate some old simulations. In doing so we basically ran the old jobs though I found it interesting that there were “impossible” settings that stil ran.

In the old files these were the settings:

    irest = 1,
    ntx = 7,

As large simulations were segmented into smaller blocks. Skimming through the manual way to fast, I changed the ntx setting to 2 as I did not read carefully enough and saw that the documented alternatives were 1 or 5 (?) and not 1 or 2. This broke the simulation, of course. Then I noticed that switching to ntx=1 produced the same exact error while using ntx=5 produced results as ntx=7.

So, do these settings default to the closest lower neighbour or are there “hidden” options available? Meaning, if I put ntx = 2-6 it will revert to ntx = 1 while ntx = >5 defaults to ntx = 5 (if my logic makes sense).

Best regards and thank you in advance
// Gustaf
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Received on Wed Sep 25 2019 - 03:30:02 PDT
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