From 1d04d83b1eda3e8be198b6d45ea2596ac5728c09 Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 7 Jul 2015 23:58:59 +0000 Subject: [PATCH] Added protection against using charges without full_energy git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13539 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_gcmc.html | 3 ++- doc/fix_gcmc.txt | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/fix_gcmc.html b/doc/fix_gcmc.html index 61aba84713..1420ebd924 100644 --- a/doc/fix_gcmc.html +++ b/doc/fix_gcmc.html @@ -218,7 +218,8 @@ potential energy calculations, including the following:
  • many-body pair styles
  • hybrid pair styles
  • eam pair styles -
  • triclinic systems +
  • triclinic systems +
  • charged systems (b/c single() function for Coulombic pair styles requires an atom index to look up charges)
  • need to include potential energy contributions from other fixes

    In these cases, LAMMPS will automatically apply the full_energy diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt index 9b4dd3b2e9..5d94f0576d 100644 --- a/doc/fix_gcmc.txt +++ b/doc/fix_gcmc.txt @@ -203,7 +203,8 @@ potential energy calculations, including the following: many-body pair styles hybrid pair styles eam pair styles - triclinic systems + triclinic systems + charged systems (b/c single() function for Coulombic pair styles requires an atom index to look up charges) need to include potential energy contributions from other fixes :ul In these cases, LAMMPS will automatically apply the {full_energy}