forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5811 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -82,6 +82,19 @@ re-scaled. This can be useful for leaving the coordinates of atoms in
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a solid substrate unchanged and controlling the pressure of a
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surrounding fluid.
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</P>
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<P>IMPORTANT NOTE: Appling an external pressure to tilt dimensions <I>xy</I>,
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<I>xz</I>, <I>yz</I> can sometimes result in arbitrarily large values of the
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tilt dimensions, i.e. a dramatically deformed simulation box. This
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typically indicates that there is something badly wrong with how the
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simulation was constructed. The two most common sources of this error
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are applying a shear stress to a liquid system or specifying an
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external shear stress tensor that exceeds the yield stress of the
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solid. In either case the minimization is either not going to
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converge at all, or converge to a bogus conformation. Note that
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LAMMPS will not throw an error when the tilt value becomes extreme,
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but the final box may be unsuitable for running dynamics on, unless
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fix deform is used first to remap the box to a valid tilt value.
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</P>
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<HR>
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<P>The <I>couple</I> keyword allows two or three of the diagonal components of
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@ -76,6 +76,19 @@ re-scaled. This can be useful for leaving the coordinates of atoms in
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a solid substrate unchanged and controlling the pressure of a
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surrounding fluid.
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IMPORTANT NOTE: Appling an external pressure to tilt dimensions {xy},
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{xz}, {yz} can sometimes result in arbitrarily large values of the
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tilt dimensions, i.e. a dramatically deformed simulation box. This
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typically indicates that there is something badly wrong with how the
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simulation was constructed. The two most common sources of this error
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are applying a shear stress to a liquid system or specifying an
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external shear stress tensor that exceeds the yield stress of the
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solid. In either case the minimization is either not going to
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converge at all, or converge to a bogus conformation. Note that
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LAMMPS will not throw an error when the tilt value becomes extreme,
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but the final box may be unsuitable for running dynamics on, unless
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fix deform is used first to remap the box to a valid tilt value.
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:line
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The {couple} keyword allows two or three of the diagonal components of
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