diff --git a/doc/fix_box_relax.html b/doc/fix_box_relax.html index cf8bee4f745fd33a6a9201847bc33ed576203c98..1486e17651bb8c0000320847b8f50c2c9f1f753f 100644 --- a/doc/fix_box_relax.html +++ b/doc/fix_box_relax.html @@ -82,6 +82,19 @@ re-scaled. This can be useful for leaving the coordinates of atoms in a solid substrate unchanged and controlling the pressure of a surrounding fluid. </P> +<P>IMPORTANT NOTE: Appling an external pressure to tilt dimensions <I>xy</I>, +<I>xz</I>, <I>yz</I> can sometimes result in arbitrarily large values of the +tilt dimensions, i.e. a dramatically deformed simulation box. This +typically indicates that there is something badly wrong with how the +simulation was constructed. The two most common sources of this error +are applying a shear stress to a liquid system or specifying an +external shear stress tensor that exceeds the yield stress of the +solid. In either case the minimization is either not going to +converge at all, or converge to a bogus conformation. Note that +LAMMPS will not throw an error when the tilt value becomes extreme, +but the final box may be unsuitable for running dynamics on, unless +fix deform is used first to remap the box to a valid tilt value. +</P> <HR> <P>The <I>couple</I> keyword allows two or three of the diagonal components of diff --git a/doc/fix_box_relax.txt b/doc/fix_box_relax.txt index 606cb3edab25e223183973a92cdca05621fd2dc9..510458504cc07e827ed85bc64bc653060325cf5a 100644 --- a/doc/fix_box_relax.txt +++ b/doc/fix_box_relax.txt @@ -76,6 +76,19 @@ re-scaled. This can be useful for leaving the coordinates of atoms in a solid substrate unchanged and controlling the pressure of a surrounding fluid. +IMPORTANT NOTE: Appling an external pressure to tilt dimensions {xy}, +{xz}, {yz} can sometimes result in arbitrarily large values of the +tilt dimensions, i.e. a dramatically deformed simulation box. This +typically indicates that there is something badly wrong with how the +simulation was constructed. The two most common sources of this error +are applying a shear stress to a liquid system or specifying an +external shear stress tensor that exceeds the yield stress of the +solid. In either case the minimization is either not going to +converge at all, or converge to a bogus conformation. Note that +LAMMPS will not throw an error when the tilt value becomes extreme, +but the final box may be unsuitable for running dynamics on, unless +fix deform is used first to remap the box to a valid tilt value. + :line The {couple} keyword allows two or three of the diagonal components of