Seg Fault when computing per-atom energy/virial

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1

I believe that line 110 of compute_pe_atom.cpp and line 124 of compute_stress_atom.cpp should be changed to:

if (force->kspace)
if (force->kspace->tip4pflag) nkspace += atom->nghost;

Otherwise I get a seg fault when a kspace style is not defined.

Thanks,

Stan

2

You’re right, good catch.

Best,

Rolf

3

correction will be in the next patch - thanks

Steve