multiple run commands freeze when using MTS?

From: Brian Radak (bradak_at_anl.gov)
Date: Thu Nov 03 2016 - 15:45:40 CDT

I don't usually run with multiple timestepping, but I'm testing a tcl
script on a toy protein in GB and have found that the system hangs when
I do the following:

timestep 1.0
nonbondedFreq 2
fullElectFrequency 2
outputEnergies 100
run 0
run norepeat 100

but not when I do:

timestep 1.0
nonbondedFreq 1
fullElectFrequency 1
outputEnergies 100
run 0
run norepeat 100

Has anybody seen this before? In the former case I get the energy log at
TS 0, and then the message for a run "TCL: Running for 100 steps without
repeating first step", but then the system just hangs indefinitely.

Brian

-- 
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov

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