element:
Fe
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms
Exception message:
ERROR on proc 0: Not enough space for bonds! total=62208 allocated=62032
 (src/USER-REAXC/reaxc_res


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.5 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 4.0 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 4.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 4.5 Angstroms
Exception message:
ERROR on proc 0: step0-bondchk failed: i=0 end(i)=26 str(i+1)=25
 (src/USER-REAXC/reaxc_forces.cpp:


Attempting to perform relaxation using initial lattice constant guess of 5.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 5.0 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 5.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 5.5 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 6.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 6.0 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 6.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 6.5 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:637)


Attempting to perform relaxation using initial lattice constant guess of 7.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 7.0 Angstroms
Exception message:
ERROR on proc 0: step0-bondchk failed: i=0 end(i)=26 str(i+1)=25
 (src/USER-REAXC/reaxc_forces.cpp:


Attempting to perform relaxation using initial lattice constant guess of 7.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 7.5 Angstroms
Exception message:
ERROR on proc 0: step0-bondchk failed: i=0 end(i)=26 str(i+1)=25
 (src/USER-REAXC/reaxc_forces.cpp:


Attempting to perform relaxation using initial lattice constant guess of 8.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 8.0 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([-0.8]) below the minimum allowed value (1.1286632665533576).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 8.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 8.5 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([-0.85]) below the minimum allowed value (1.1286632665533576).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 9.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 9.0 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([-0.9]) below the minimum allowed value (1.1286632665533576).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 9.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 9.5 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([-0.95]) below the minimum allowed value (1.1286632665533576).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 10.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 10.0 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([-1.]) below the minimum allowed value (1.1286632665533576).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.