hi Steve/German,
this could be user error but I see a seg. fault at:
0x00000000004b56cd in LAMMPS_NS::ComputeStressAtom::compute_peratom (
this=0xbd8e30) at compute_stress_atom.cpp:174
174 stress[i][j] += vatom[i][j];
when I use stress/atom with kspace (pppm) and a hybrid potential:
pair_style hybrid/overlay lj/cut/coul/long 10.0 10.0 morse 9.0 sw
pair_coeff 1 * lj/cut/coul/long 0.0000000 0.000000 0.0000000 # H-*
pair_coeff 2 2 lj/cut/coul/long 0.0067400 3.165000 10.000000 # O-O
pair_coeff 2 3 lj/cut/coul/long 0.0053480 3.240850 10.000000 # O-K
pair_coeff 2 4 lj/cut/coul/long 0.0053480 3.775350 10.000000 # O-Cl
pair_coeff 3 3 lj/cut/coul/long 0.0043360 3.331000 10.000000 # K-K
pair_coeff 3 4 lj/cut/coul/long 0.0043360 3.865500 10.000000 # K-Cl
pair_coeff 3 5 lj/cut/coul/long 0.0056043 2.964500 10.000000 # K-Si
pair_coeff 4 4 lj/cut/coul/long 0.0043360 4.400000 10.000000 # Cl-Cl
pair_coeff 4 5 lj/cut/coul/long 0.0056043 3.499 10.000000 # Cl-Si
pair_coeff 2 5 morse .0668 1.3 3.7 9.0 # O-Si
pair_coeff 2 5 lj/cut/coul/long 0.0 0.0 0.0 # O-Si (for coulombic interactions)
pair_coeff * * sw …/Si.sw NULL NULL NULL NULL Si # Si-Si
I looked through the man pages to see if I need to enable something in pair | kspace but nothing popped out at me.
any help is greatly appreciated.
thanks,
Reese
Reese Jones
Sandia National Laboratories
P.O. Box 969, MS 9404
Livermore, CA 94551
(925) 294-4744 or 800 4SANDIA x2944744