Commit 903e33d8 authored by Sievers's avatar Sievers
Browse files

Added atom map into example, enforce atom map added to fix_numdiff, added... 

Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h
parent 606eaf61

examples/numdiff/in.numdiff

+1 −0
Original line number Diff line number Diff line
@@ -3,6 +3,7 @@ 
units   	metal

atom_style      atomic



atom_modify map yes

lattice fcc 5.358000

region box block 0 6 0 6 0 6

create_box 1 box

src/fix_numdiff.cpp

+3 −0
Original line number Diff line number Diff line
@@ -72,6 +72,9 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : 
  temp_x = NULL;

  temp_f = NULL;



  if (atom->map_style == 0)

    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

  // zero numdiff_forces since a variable may access it before first run

src/fix_numdiff.h

+4 −0
Original line number Diff line number Diff line
@@ -73,6 +73,10 @@ 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



Self-explanatory.



E: Compute ID for fix numdiff does not exist



Self-explanatory.

CRA Git | Maintained and supported by SUSTech CRA and CCSE