TMD and TclForces

From: Jeff Wereszczynski (jmweresz_at_umich.edu)
Date: Fri Feb 23 2007 - 10:56:55 CST

Hell all,

I am trying to run a simulation where I have written a TclForces script
to constrain a dihedral. I would also like to constrain the RMS of a
subset of atoms so I decided to use TMD to do this. Individually
TclForces and TMD run fine, and when I run namd in serial with both of
these it also runs fine, but when I try to execute namd in parallel with
both of these I get the following error:

TCL: can't read "cords(9894)": no such element in array
FATAL ERROR: can't read "cords(9894)": no such element in array
    while executing
"vecscale $mass $cords($atom)"
    (procedure "calcforces" line 24)
    invoked from within
"calcforces"
1 additional process aborted (not shown)

with cords being an array of atom coordinates that I previously filled
in. Is it possible that TMD and TclForces are incompatible in parallel?
Is there some way to fix this?

Thank you,
Jeff Wereszczynski

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:46:03 CST