Dear lammps users,
I am trying to test the lammps example in COUPLE folder using the simple.cpp as c++ driver to call lammps.
While everything goes well with original files and input file “in.lj”, however when I tried to change the potential type into eam with units metal, error message pops out.
It seems some problem with the lamps_scatter _atoms function in library.cpp, yet I am not sure about it.
Here is the detailed error message and my modified input file in.eam
WARNING: Library error in lammps_scatter_atoms (library.cpp:481)
[login:04846] *** Process received signal ***
[login:04846] Signal: Floating point exception (8)
[login:04846] Signal code: Integer divide-by-zero (1)
[login:04846] Failing at address: 0x4f8929
[login:04846] [ 0] /lib64/libpthread.so.0 [0x36c260eb10]
[login:04846] [ 1] simpleCC(_ZN9LAMMPS_NS4Atom13map_find_hashEi+0x9) [0x4f8929]
[login:04846] [ 2] simpleCC(lammps_scatter_atoms+0x3fa) [0x4719da]
[login:04846] [ 3] simpleCC(main+0x484) [0x4605b8]
[login:04846] [ 4] /lib64/libc.so.6(__libc_start_main+0xf4) [0x36c1a1d994]
[login:04846] [ 5] simpleCC(__gxx_personality_v0+0x301) [0x460019]
[login:04846] *** End of error message ***
in.eam:
units metal
atom_style atomic
lattice fcc 3.52
region box block -0 20 -0 20 -0 20
create_box 1 box
create_atoms 1 box
mass 1 58.71
velocity all create 1.44 87287 loop geom
pair_style eam/alloy
pair_coeff NiAlH_jea.eam.alloy Ni
neighbor 2 bin
neigh_modify delay 1
fix 1 all nve
run 10
original in.lj:
units lj
atom_style atomic
atom_modify map array
lattice fcc 0.8442
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run 10