[gmx-users] pressure scaling and hard drive space

David van der Spoel spoel at xray.bmc.uu.se
Sat Feb 25 09:48:00 CET 2006

Brian Stephenson wrote:
> Anyone know how to turn off those pesky "pressure scaling is greater 
> than 1%" error messages?  Instead of crashing, my simulations keep 
> running with errors and I keep running out of hard drive space when the 
> simulation keeps sending out the warnings over and over again.   I'm 
> using mdrun with the -v flag, and maybe not using the -v would get rid 
> of them (?) but I need to know how much time is left for my jobs.

if you get these warnings often your simulation is really behaving 
unphysically because something is wrong.
Are you sure your simulations are OK?

If you scale temperature or pressure too fast the whole system can 
become unstable.
> Thanks,
> Brian
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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