From 7dafec1700ee0439a40cbb6cc40b7a0e8170048f Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 10 Mar 2020 16:12:02 -0600 Subject: [PATCH] Removed misleading doc information and included errors --- doc/src/Errors_messages.rst | 11 +++++++++++ doc/src/fix_numdiff.rst | 4 ++-- src/fix_numdiff.cpp | 2 +- src/fix_numdiff.h | 10 ++++++++-- 4 files changed, 22 insertions(+), 5 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index da2260bcbf..ec778a0b88 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -1941,6 +1941,9 @@ Doc page with :doc:`WARNING messages ` *Compute ID for fix ave/time does not exist* Self-explanatory. +*Compute ID for fix numdiff does not exist* + Self-explanatory. + *Compute ID for fix store/state does not exist* Self-explanatory. @@ -3779,6 +3782,14 @@ Doc page with :doc:`WARNING messages ` Self-explanatory. The change in the box tilt is too extreme on a short timescale. +*Fix numdiff requires an atom map, see atom_modify* + Self-explanatory. Efficient loop over all atoms for numerical + difference requires an atom map. + +*Fix numdiff requires consecutive atom IDs* + Self-explanatory. Efficient loop over all atoms for numerical + difference requires consecutive atom IDs. + *Fix nve/asphere requires extended particles* This fix can only be used for particles with a shape setting. diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 3d59a88ab4..8d27346ec8 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -53,8 +53,8 @@ by two times *Delta*. atom displacements that are used to generate finite difference approximations to the exact forces. For typical systems, a value in the range 1e-xxx to 1e-yyy will probably work well. However, the - best value will depend on a multitude of factors including the LAMMPS - unit style, the stiffness of the interatomic potential,the + best value will depend on a multitude of factors including + the stiffness of the interatomic potential,the thermodynamic state of the material being probed, and so on. The only way to be sure that you have made a good choice is to do a sensitivity study on a representative atomic configuration, sweeping diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 210d533afd..91746204d3 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -73,7 +73,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : temp_f = NULL; if (atom->map_style == 0) - error->all(FLERR,"Fix_numdiff requires an atom map, see atom_modify"); + error->all(FLERR,"Fix numdiff requires an atom map, see atom_modify"); // perform initial allocation of atom-based arrays // zero numdiff_forces since dump may access it on timestep 0 diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index d339426289..e4a2d06afd 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -73,9 +73,15 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix_numdiff requires an atom map, see atom_modify +E: Fix numdiff requires an atom map, see atom_modify -Self-explanatory. +Self-explanatory. Efficient loop over all atoms for numerical difference +requires an atom map. + +E: Fix numdiff requires consecutive atom IDs + +Self-explanatory. Efficient loop over all atoms for numerical difference +requires consecutive atom IDs. E: Compute ID for fix numdiff does not exist