compute xrd

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1

Dear Lammpsers,

I am using LAMMPS 32-bit 20160603 on Win.7 and going to compute xrd as follow:

compute 1 all xrd 1.541838 Ti O 2Theta 0.087 0.87 echo

fix 1 all ave/histo/weight 1 1 1 0.087 0.87 250 c_1[1] c_1[2] mode vector file Rad2Theta.xrd

but, when I run the input file, I face with a lmp_serial.exe window which declares that lmp_serial.exe has stopped working and program stops!

does anybody know what this problem is?

Best regards,
Bahman

2

Dear Lammpsers,

I am using LAMMPS 32-bit 20160603 on Win.7 and going to compute xrd as
follow:

compute 1 all xrd 1.541838 Ti O 2Theta 0.087 0.87 echo

fix 1 all ave/histo/weight 1 1 1 0.087 0.87 250 c_1[1] c_1[2] mode
vector file Rad2Theta.xrd

but, when I run the input file, I face with a *lmp_serial.exe window*
which declares that *lmp_serial.exe has stopped working and
program stops!*

does anybody know what this problem is?

​extremely difficult to say from such limited information.

can you run the example in examples/USER/diffraction?
have you tried with a newer version of LAMMPS?​
what is the output to the console windows before LAMMPS stops?

​axel.​