Re: ABF simulation with extendedLagrangian on keeps crashing

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Thu May 12 2011 - 03:55:03 CDT

Hi Jerome and Giacomo,

A status update on the crashing theta and phi simulations.
I moved the dummy atoms (so that they are inside the periodic cell) and
also increased the limits on thetha from 0 to 180 to 0 to 10 to 170 degrees.
Now a 1D theta or 1D phi ABF simulations runs without problems for 100 ns. I
still have to analyse the results in grater detail.

A 2D thetha phi ABF simulations crashes after about 30 ns with the following
error:

WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 687000

FATAL ERROR: Low global exclusion count! System unstable or pairlistdist or
cutoff too small.

FATAL ERROR: See http://www.ks.uiuc.edu/Research/namd/bugreport.html

If I restart the simulations it runs ok for another ~30 ns seconds and then
crashes again. If anybody is curios I'm attaching the colvars config file.

Best regards,

Ajasja


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