Unexpected(?) callback behavior when minimizing before MD

From: Radak, Brian K (bradak_at_anl.gov)
Date: Tue Apr 12 2016 - 16:02:34 CDT

I have been putting together a simulated tempering package in Tcl and obviously need to make use of "callback." However, I noticed some strange behavior in the code which, as best as I can tell, only presents itself when "minimize" is called in the Tcl script. The main symptom is that querying the potential energy (I'd imagine other quantities too, but I didn't check) comes back with a large, negative, but otherwise random value (usually closed to, but not quite, -100000).

Here's some pseudo code:

=== GOOD ===
source myscript.tcl
run ;# normal MD
myRunProc ;# <-- callback gets used in here

=== BAD ===
source myscript.tcl
run ;# normal MD
myRunProc ;# <-- callback gets used in here

This is mildly inconvenient, since I would presumably need to separate my minimization and MD scripts. Does anyone have ideas as to why this happens? know of any workaround?

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory

9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643

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