ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2580 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-02-12 20:45:46 +00:00
parent a6e79606be
commit 21ff47f1f4
4 changed files with 82 additions and 46 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
doc/compute_pe_atom.txt
View File

@ -57,8 +57,8 @@ energy, these lines in an input script should yield the same result
in the last 2 columns of thermo output:
compute peratom all pe/atom
compute p all reduce sum c_peratom
thermo_style custom step temp etotal press pe c_p :pre
compute pe all reduce sum c_peratom
thermo_style custom step temp etotal press pe c_pe :pre
IMPORTANT NOTE: The per-atom energy does NOT include contributions due
to long-range Coulombic interactions (via the