Loading doc/Section_errors.html +14 −3 Original line number Diff line number Diff line Loading @@ -2923,9 +2923,20 @@ atoms. <DT><I>Out of range atoms - cannot compute PPPM</I> <DD>One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is usually because an atom has moved to far in a single timestep. <P>One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor's sub-domain has moved more than 1/2 the <A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the <A HREF = "neigh_modify">neigh_modify</A> command. </P> <DD>Second, it may mean that an atom has moved far outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. <DT><I>POEMS fix must come before NPT/NPH fix</I> Loading doc/Section_errors.txt +13 −2 Original line number Diff line number Diff line Loading @@ -2921,8 +2921,19 @@ atoms. :dd {Out of range atoms - cannot compute PPPM} :dt One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is usually because an atom has moved to far in a single timestep. :dd point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor's sub-domain has moved more than 1/2 the "neighbor skin distance"_neighbor.html without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the "neigh_modify"_neigh_modify command. Second, it may mean that an atom has moved far outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. :dd {POEMS fix must come before NPT/NPH fix} :dt Loading Loading
doc/Section_errors.html +14 −3 Original line number Diff line number Diff line Loading @@ -2923,9 +2923,20 @@ atoms. <DT><I>Out of range atoms - cannot compute PPPM</I> <DD>One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is usually because an atom has moved to far in a single timestep. <P>One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor's sub-domain has moved more than 1/2 the <A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the <A HREF = "neigh_modify">neigh_modify</A> command. </P> <DD>Second, it may mean that an atom has moved far outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. <DT><I>POEMS fix must come before NPT/NPH fix</I> Loading
doc/Section_errors.txt +13 −2 Original line number Diff line number Diff line Loading @@ -2921,8 +2921,19 @@ atoms. :dd {Out of range atoms - cannot compute PPPM} :dt One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is usually because an atom has moved to far in a single timestep. :dd point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor's sub-domain has moved more than 1/2 the "neighbor skin distance"_neighbor.html without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the "neigh_modify"_neigh_modify command. Second, it may mean that an atom has moved far outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. :dd {POEMS fix must come before NPT/NPH fix} :dt Loading
