From 82f5d88fca81c1470cd9e3d6eaf0b8d5ea4c3e0a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 21 Aug 2008 14:10:31 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2093 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_errors.html | 17 ++++++++++++++--- doc/Section_errors.txt | 15 +++++++++++++-- 2 files changed, 27 insertions(+), 5 deletions(-) diff --git a/doc/Section_errors.html b/doc/Section_errors.html index 929bc3d355..46d1206f12 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -2923,9 +2923,20 @@ atoms.
Out of range atoms - cannot compute PPPM -
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. +

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 +neighbor skin distance 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 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.
POEMS fix must come before NPT/NPH fix diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index 7001b32344..e83d132546 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -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