From: Jeff Wereszczynski (jmweresz_at_umich.edu)
Date: Fri Feb 23 2007 - 10:56:55 CST
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
"vecscale $mass $cords($atom)"
(procedure "calcforces" line 24)
invoked from within
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?
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