Hi Andre,
> On a 2X C2050 system a kCalculateMolecularVirial error terminates my md
> run when I execute the below run file looping it by 100 using the
following
> mdcont.in file:
>
> mdcont.in file:
>
> # constant pressure dynamics 10ps
> &cntrl
> imin = 0,
> ntx = 7, irest = 1,
> ntt = 1, temp0 = 288.0, tautp = 2.0,
> ntwr = 500, ntwx = 500, ntwv = 500,
> ntc = 2, tol = 0.00001,
> cut = 10.0,
> ntpr = 500,
> ntb = 2,
> ntp = 1,
> nstlim = 100000,
> &end
>
My guess is that you have a fairly small system of only a few thousand atoms
and a cutoff of 10.0. There is currently a known bug that causes problems
when the cutoff is >8 and the box size is fairly small. It actually occurs
when there is less than one repetition of the box used to build the list in
any of the axis directions. We have a fix for this and a bugfix will be
coming very shortly.
For the moment the workaround is to use an 8 angstrom cutoff.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Sun Dec 19 2010 - 08:30:03 PST
