Regarding examples/user/diffraction input file

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1

Hello everyone,

I used the input script in examples/user/diffraction. It does XRD of bulk Ni.

In output I am getting 0 values instead of intensities.

Google drive link for the log file and .xrd file it generates:
https://drive.google.com/open?id=1f5rk_2ys2ynnADHmeU_-2bNmbRoR6IUR

I have USER-DIFFRACTION package installed. Do i need more packages to run
XRD.

Please help me in fixing this error.

2

hi,

i can confirm your observation, but i currently have no idea what has caused it.
the package was working correctly when tested with the 12 December 2018 stable release and there have been no significant changes to the package itself since.
for the time being, you might be best off using the 12 December 2018 release of LAMMPS.

axel.

3

please apply the following change to your LAMMPS sources and recompile. that should resolve the issue:

$ git diff
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index 1f0d282e5…f4ff0ae55 100644
— a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -33,7 +33,7 @@ using namespace FixConst;
enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING};
enum{SCALAR,VECTOR,WINDOW};
-enum{GLOBAL,PERATOM,LOCAL};
+enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
enum{IGNORE,END,EXTRA};
enum{SINGLE,VALUE};

4

FYI, the next stable release of LAMMPS (to be released tomorrow, if not showstopper bug shows up) will contain this fix as well.

axel.