Applying "selectionRule" in Multiple Walker ABF

From: Souvik Sinha (souvik.sinha893_at_gmail.com)
Date: Fri May 27 2016 - 09:43:28 CDT

Hi,
I am trying to construct a 2D energy landscape using Multiple-walker ABF
protocol. But the following error is showing up during application of
 "selectionRule".

 colvars: shared ABF: Sharing gradient and samples among replicas at step
130000
TCL: domain error: argument not in valid range
FATAL ERROR: domain error: argument not in valid range
    while executing
"expr (double($cMax-$cMin))/$cMax"
    (procedure "selectionRules" line 30)
    invoked from within
"selectionRules"
    ("for" body line 5)
    invoked from within
"for {set i 0} {$i < $n} {incr i} {
        run $sharedFreq
        cv bias abf1 share
        if {$i % 50 == 49} {
          selectionRules
}
}"

 I think there is a problem for reading the "count" for a specific bin,
though I am not sure about that. Please help me solving this.

Here is part of the configuration file used for sharing between walkers:

#################################################

source /apps/NAMD_2.11b1_Source/lib/selectionRules.tcl
source /apps/NAMD_2.11b1_Source/lib/resampleWalkers.tcl
source /apps/NAMD_2.11b1_Source/lib/minExchanges.tcl

firsttimestep 80000
replicaUniformPatchGrids on
set n 1250
set sharedFreq 1000
for {set i 0} {$i < $n} {incr i} {
        run $sharedFreq
        cv bias abf1 share
        if {$i % 50 == 49} {
          selectionRules
}
}

#################################################

With regards 

-- 
Souvik Sinha
Research Fellow
Bioinformatics Centre (SGD LAB)
Bose Institute
Contact: 033 25693275

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