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Hi all,

I am trying to do minimization (at 0.1 K for 10 ps with 8 ps of
equilibration with 0.001 ps step size using nst hoover ensemble), of a unit
cell (which has 4 molecules in it) using dl_poly_classic_1.10. I am getting
error 95, even though I have used a cut-off which is less than the smallest
cell axis length.
My box is given as:
====================================================
   4.94530010223389   0.00000000000000   0.00000000000000
  -0.00000043239743   9.89210033416748   0.00000000000000
   0.11392834037542  -0.00000041450949   9.59612369537354
====================================================
I have used cutoff of 2 Angstrom.

If I change the box to something like(just added 10 Angstrom in each
direction):
====================================================
   14.94530010223389   0.00000000000000   0.00000000000000
   -0.00000043239743   19.89210033416748   0.00000000000000
    0.11392834037542    -0.00000041450949   19.59612369537354
====================================================
And use cutoff of 7 Angstrom, then the simulation works fine.

This means that there is something wrong with my box. But the box (or
config file) is generated using a cif file for system I of CCDC blind test
1.

Thanks
Rahul

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