multiple run commands freeze when using MTS?

From: Brian Radak (
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 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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