From: Andrei Tudor (andrei.tudor.1_at_ulaval.ca)
Date: Sat Sep 14 2013 - 10:04:43 CDT
Hello,
I am running a replica exchange simulation with a harmonic restraint and everything was running very smoothly for a few nanoseconds, but then the simulation stopped with the error:
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Restarting from file "output/0/1ign_silcs.job4.0.colvars.state".
colvars: Restarting collective variable "COMDistance" from value: 0.334768
colvars: Restarting harmonic bias "harmonic1".
colvars: Reading current stage from the restart.
colvars: # stage = 0 [default]
colvars: Error: current stage is missing from the restart.
colvars: If this error message is unclear, try recompiling with -DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.
My colvars.conf is like this:
colvarsTrajFrequency 100
colvar {
name COMDistance
distance {
group1 {
atomNumbers 4 11 30 50 57 67 86 96 103 123 142 157 171 178 202 217 224 241 260 277
}
group2 {
dummyAtom (-0.5685726404190063, -0.11478058248758316, -0.2689979374408722)
}
}
}
harmonic {
colvars COMDistance
centers 0
forceConstant 1.0
}
I looked in the restart files of the simulation and for some replicas there is the stage variable.
I also restarted the simulation with the same results.
What could be the cause of this?
I hope I gave all the necessary configs.
Andrei
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