LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.15312 4.15312 4.15312 Created orthogonal box = (0 0 0) to (4.15312 4.15312 4.15312) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.15312 4.15312 4.15312) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_445377835613_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.62 | 5.62 | 5.62 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.15312 0 4.15312 0 4.15312 -2.7847955 -116885.5 -116885.5 -116885.5 -116885.5 -116885.5 0 0 0 Loop time of 1.122e-06 on 1 procs for 0 steps with 2 atoms 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.3651363397785 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.874846 3.874846 3.874846 Created orthogonal box = (0 0 0) to (3.874846 3.874846 3.874846) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.874846 3.874846 3.874846) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.62 | 5.62 | 5.62 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.874846 0 3.874846 0 3.874846 -3.9650185 -164230.38 -164230.38 -164230.38 -164230.38 -164230.38 1.6761292e-174 -1.222974e-11 -1.222974e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.95524783312616 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.702383 3.702383 3.702383 Created orthogonal box = (0 0 0) to (3.702383 3.702383 3.702383) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.702383 3.702383 3.702383) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.62 | 5.62 | 5.62 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.702383 0 3.702383 0 3.702383 -4.7768653 -185000.3 -185000.3 -185000.3 -185000.3 -185000.3 -3.5717815e-42 1.401963e-11 1.401963e-11 Loop time of 6.22e-07 on 1 procs for 0 steps with 2 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.36117124957741 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.57708 3.57708 3.57708 Created orthogonal box = (0 0 0) to (3.57708 3.57708 3.57708) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.57708 3.57708 3.57708) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.62 | 5.62 | 5.62 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.57708 0 3.57708 0 3.57708 -5.3709125 -197750.59 -197750.59 -197750.59 -197750.59 -197750.59 -2.7401344e-12 -5.0248448e-12 -1.080873e-11 Loop time of 6.32e-07 on 1 procs for 0 steps with 2 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.65819484487507 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.478606 3.478606 3.478606 Created orthogonal box = (0 0 0) to (3.478606 3.478606 3.478606) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.478606 3.478606 3.478606) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.62 | 5.62 | 5.62 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.478606 0 3.478606 0 3.478606 -5.8415438 -214087.21 -214087.21 -214087.21 -214087.21 -214087.21 4.6879529e-12 1.2149061e-11 -2.7731552e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 2 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.89351048157846 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.397476 3.397476 3.397476 Created orthogonal box = (0 0 0) to (3.397476 3.397476 3.397476) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.397476 3.397476 3.397476) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.397476 0 3.397476 0 3.397476 -6.2437219 -235194.64 -235194.64 -235194.64 -235194.64 -235194.64 -7.7958613e-12 -1.0347234e-11 -1.4316036e-11 Loop time of 5.71e-07 on 1 procs for 0 steps with 2 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.09459952477687 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.328484 3.328484 3.328484 Created orthogonal box = (0 0 0) to (3.328484 3.328484 3.328484) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.328484 3.328484 3.328484) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.328484 0 3.328484 0 3.328484 -6.6035248 -258068.45 -258068.45 -258068.45 -258068.45 -258068.45 2.110373e-12 -2.4118549e-12 -1.0250383e-11 Loop time of 4.7e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.27450102322947 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.268467 3.268467 3.268467 Created orthogonal box = (0 0 0) to (3.268467 3.268467 3.268467) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.268467 3.268467 3.268467) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.268467 0 3.268467 0 3.268467 -6.9314129 -277706.74 -277706.74 -277706.74 -277706.74 -277706.74 4.7759476e-12 -1.0507085e-11 -2.005898e-11 Loop time of 4.6e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.43844504061102 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.215356 3.215356 3.215356 Created orthogonal box = (0 0 0) to (3.215356 3.215356 3.215356) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.215356 3.215356 3.215356) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.215356 0 3.215356 0 3.215356 -7.2283115 -289145.65 -289145.65 -289145.65 -289145.65 -289145.65 6.0198534e-12 -6.0198534e-12 -3.344363e-12 Loop time of 4.61e-07 on 1 procs for 0 steps with 2 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.58689436227432 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.167725 3.167725 3.167725 Created orthogonal box = (0 0 0) to (3.167725 3.167725 3.167725) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.167725 3.167725 3.167725) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.167725 0 3.167725 0 3.167725 -7.4926435 -291317.2 -291317.2 -291317.2 -291317.2 -291317.2 5.596006e-12 6.9950075e-13 1.3290514e-11 Loop time of 4.71e-07 on 1 procs for 0 steps with 2 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.71906035849428 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.124547 3.124547 3.124547 Created orthogonal box = (0 0 0) to (3.124547 3.124547 3.124547) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.124547 3.124547 3.124547) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.124547 0 3.124547 0 3.124547 -7.7238012 -284927.57 -284927.57 -284927.57 -284927.57 -284927.57 6.7053907e-12 -2.9821638e-13 -6.5678014e-12 Loop time of 4.61e-07 on 1 procs for 0 steps with 2 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.8346391928917 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.085062 3.085062 3.085062 Created orthogonal box = (0 0 0) to (3.085062 3.085062 3.085062) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.085062 3.085062 3.085062) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.085062 0 3.085062 0 3.085062 -7.9225155 -271482.89 -271482.89 -271482.89 -271482.89 -271482.89 -7.0785066e-12 -8.7261156e-12 -3.2005617e-12 Loop time of 4.5e-07 on 1 procs for 0 steps with 2 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.93399636507262 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.048686 3.048686 3.048686 Created orthogonal box = (0 0 0) to (3.048686 3.048686 3.048686) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.048686 3.048686 3.048686) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.048686 0 3.048686 0 3.048686 -8.0910269 -253787.07 -253787.07 -253787.07 -253787.07 -253787.07 -4.5119092e-12 1.1917326e-11 -1.0446051e-11 Loop time of 4.7e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.01825202342488 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.014966 3.014966 3.014966 Created orthogonal box = (0 0 0) to (3.014966 3.014966 3.014966) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.014966 3.014966 3.014966) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.014966 0 3.014966 0 3.014966 -8.2327328 -233984.25 -233984.25 -233984.25 -233984.25 -233984.25 -4.766408e-12 2.5758886e-11 2.7584319e-11 Loop time of 5.31e-07 on 1 procs for 0 steps with 2 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.08910499475454 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.983541 2.983541 2.983541 Created orthogonal box = (0 0 0) to (2.983541 2.983541 2.983541) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.983541 2.983541 2.983541) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.983541 0 2.983541 0 2.983541 -8.3511859 -213157.55 -213157.55 -213157.55 -213157.55 -213157.55 1.0465129e-12 -1.297676e-11 -1.0465129e-11 Loop time of 5.51e-07 on 1 procs for 0 steps with 2 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.14833155088337 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.954116 2.954116 2.954116 Created orthogonal box = (0 0 0) to (2.954116 2.954116 2.954116) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.954116 2.954116 2.954116) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.954116 0 2.954116 0 2.954116 -8.4496081 -191851.34 -191851.34 -191851.34 -191851.34 -191851.34 -1.1212212e-11 -8.6247788e-13 -3.8811505e-12 Loop time of 5.01e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.19754263872031 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.926454 2.926454 2.926454 Created orthogonal box = (0 0 0) to (2.926454 2.926454 2.926454) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.926454 2.926454 2.926454) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.926454 0 2.926454 0 2.926454 -8.5307964 -170495.32 -170495.32 -170495.32 -170495.32 -170495.32 -3.9922526e-12 -2.0404846e-11 -2.4840683e-11 Loop time of 7.42e-07 on 1 procs for 0 steps with 2 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.23813680792748 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.900354 2.900354 2.900354 Created orthogonal box = (0 0 0) to (2.900354 2.900354 2.900354) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.900354 2.900354 2.900354) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.900354 0 2.900354 0 2.900354 -8.5971581 -149203.46 -149203.46 -149203.46 -149203.46 -149203.46 2.734002e-12 2.278335e-11 1.9138014e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 2 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.27131765745308 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.87565 2.87565 2.87565 Created orthogonal box = (0 0 0) to (2.87565 2.87565 2.87565) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.87565 2.87565 2.87565) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.87565 0 2.87565 0 2.87565 -8.6506461 -127742.86 -127742.86 -127742.86 -127742.86 -127742.86 0 1.870047e-12 1.870047e-12 Loop time of 7.21e-07 on 1 procs for 0 steps with 2 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.29806166029566 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.8522 2.8522 2.8522 Created orthogonal box = (0 0 0) to (2.8522 2.8522 2.8522) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.8522 2.8522 2.8522) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.8522 0 2.8522 0 2.8522 -8.6927267 -105519.32 -105519.32 -105519.32 -105519.32 -105519.32 1.9165523e-12 -9.5827614e-12 1.9165523e-12 Loop time of 7.22e-07 on 1 procs for 0 steps with 2 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228 Ave neighs/atom = 114 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.31910192534657 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.829883 2.829883 2.829883 Created orthogonal box = (0 0 0) to (2.829883 2.829883 2.829883) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.829883 2.829883 2.829883) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.829883 0 2.829883 0 2.829883 -8.7244366 -82004.627 -82004.627 -82004.627 -82004.627 -82004.627 9.8112685e-12 -1.1773522e-11 -1.1773522e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 2 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.33495687567345 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.808594 2.808594 2.808594 Created orthogonal box = (0 0 0) to (2.808594 2.808594 2.808594) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.808594 2.808594 2.808594) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.808594 0 2.808594 0 2.808594 -8.7465134 -56783.53 -56783.53 -56783.53 -56783.53 -56783.53 8.0288565e-12 1.2043285e-11 -2.0072141e-12 Loop time of 4.7e-07 on 1 procs for 0 steps with 2 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.34599531354727 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.788243 2.788243 2.788243 Created orthogonal box = (0 0 0) to (2.788243 2.788243 2.788243) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.788243 2.788243 2.788243) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.788243 0 2.788243 0 2.788243 -8.759486 -29531.048 -29531.048 -29531.048 -29531.048 -29531.048 0 -1.2308921e-11 -1.0257434e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 2 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.35248159265002 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.76875 2.76875 2.76875 Created orthogonal box = (0 0 0) to (2.76875 2.76875 2.76875) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.76875 2.76875 2.76875) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.76875 0 2.76875 0 2.76875 -8.7637407 8.0173751 8.0173751 8.0173751 8.0173751 8.0173751 8.3804889e-12 -1.6760978e-11 -2.5141467e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 2 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.35460893818296 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.749044 2.749044 2.749044 Created orthogonal box = (0 0 0) to (2.749044 2.749044 2.749044) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.749044 2.749044 2.749044) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.749044 0 2.749044 0 2.749044 -8.7590972 33855.823 33855.823 33855.823 33855.823 33855.823 -2.3545516e-11 -2.1405014e-11 -2.996702e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 2 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.35228720229648 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.728736 2.728736 2.728736 Created orthogonal box = (0 0 0) to (2.728736 2.728736 2.728736) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.728736 2.728736 2.728736) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.728736 0 2.728736 0 2.728736 -8.7439149 73561.918 73561.918 73561.918 73561.918 73561.918 -1.9697837e-11 0 -2.1886486e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 2 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.34469606201215 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.70779 2.70779 2.70779 Created orthogonal box = (0 0 0) to (2.70779 2.70779 2.70779) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.70779 2.70779 2.70779) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.70779 0 2.70779 0 2.70779 -8.7159845 120370.23 120370.23 120370.23 120370.23 120370.23 -5.5995827e-11 -8.9593323e-12 -1.3438999e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 2 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.33073085908716 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.686162 2.686162 2.686162 Created orthogonal box = (0 0 0) to (2.686162 2.686162 2.686162) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.686162 2.686162 2.686162) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.686162 0 2.686162 0 2.686162 -8.6725757 175780.22 175780.22 175780.22 175780.22 175780.22 -2.2943728e-12 -6.4242439e-11 -5.0476202e-11 Loop time of 4.71e-07 on 1 procs for 0 steps with 2 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.30902646796235 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.663809 2.663809 2.663809 Created orthogonal box = (0 0 0) to (2.663809 2.663809 2.663809) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.663809 2.663809 2.663809) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.663809 0 2.663809 0 2.663809 -8.6103335 241579.78 241579.78 241579.78 241579.78 241579.78 -1.8820941e-11 -1.4115706e-11 -3.7641882e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 2 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.27790537199743 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.640679 2.640679 2.640679 Created orthogonal box = (0 0 0) to (2.640679 2.640679 2.640679) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.640679 2.640679 2.640679) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.640679 0 2.640679 0 2.640679 -8.5251131 319934.88 319934.88 319934.88 319934.88 319934.88 0 3.3809737e-11 4.8299625e-11 Loop time of 4.81e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.23529513020647 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.616717 2.616717 2.616717 Created orthogonal box = (0 0 0) to (2.616717 2.616717 2.616717) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.616717 2.616717 2.616717) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.616717 0 2.616717 0 2.616717 -8.4118096 413457.41 413457.41 413457.41 413457.41 413457.41 -2.9783215e-11 4.9638691e-11 -1.9855477e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 2 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.17864337449549 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.591859 2.591859 2.591859 Created orthogonal box = (0 0 0) to (2.591859 2.591859 2.591859) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.591859 2.591859 2.591859) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.591859 0 2.591859 0 2.591859 -8.264103 525336.2 525336.2 525336.2 525336.2 525336.2 5.1080657e-12 -3.575646e-11 -3.575646e-11 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.10479009548086 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.566038 2.566038 2.566038 Created orthogonal box = (0 0 0) to (2.566038 2.566038 2.566038) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.566038 2.566038 2.566038) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.566038 0 2.566038 0 2.566038 -8.0741576 659881.61 659881.61 659881.61 659881.61 659881.61 -3.4214855e-11 -6.3165885e-11 -7.3693533e-11 Loop time of 4.71e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.00981739661222 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.539174 2.539174 2.539174 Created orthogonal box = (0 0 0) to (2.539174 2.539174 2.539174) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.539174 2.539174 2.539174) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.539174 0 2.539174 0 2.539174 -7.8318753 823440.21 823440.21 823440.21 823440.21 823440.21 -4.8894016e-11 -3.2596011e-11 -8.6922696e-11 Loop time of 5.71e-07 on 1 procs for 0 steps with 2 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330 Ave neighs/atom = 165 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.88867626637 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.51118 2.51118 2.51118 Created orthogonal box = (0 0 0) to (2.51118 2.51118 2.51118) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.51118 2.51118 2.51118) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.51118 0 2.51118 0 2.51118 -7.5242284 1023527.4 1023527.4 1023527.4 1023527.4 1023527.4 -2.246555e-11 1.4040969e-11 -5.6163874e-12 Loop time of 5.61e-07 on 1 procs for 0 steps with 2 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330 Ave neighs/atom = 165 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.73485279321415 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.481958 2.481958 2.481958 Created orthogonal box = (0 0 0) to (2.481958 2.481958 2.481958) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.481958 2.481958 2.481958) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.481958 0 2.481958 0 2.481958 -7.1345938 1268940.1 1268940.1 1268940.1 1268940.1 1268940.1 -9.8890877e-11 -1.3088498e-10 -6.9805325e-11 Loop time of 4.7e-07 on 1 procs for 0 steps with 2 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330 Ave neighs/atom = 165 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.54003547721019 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.451394 2.451394 2.451394 Created orthogonal box = (0 0 0) to (2.451394 2.451394 2.451394) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.451394 2.451394 2.451394) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.659 | 5.659 | 5.659 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.451394 0 2.451394 0 2.451394 -6.641902 1570021.1 1570021.1 1570021.1 1570021.1 1570021.1 -2.4904349e-11 -3.3960475e-10 -8.3014496e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 2 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 169 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.29368961911807 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.419359 2.419359 2.419359 Created orthogonal box = (0 0 0) to (2.419359 2.419359 2.419359) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.419359 2.419359 2.419359) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.419359 0 2.419359 0 2.419359 -6.0196765 1938939.5 1938939.5 1938939.5 1938939.5 1938939.5 6.8790376e-11 -7.3991361e-11 7.948674e-11 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 169 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.98257685974478 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.385704 2.385704 2.385704 Created orthogonal box = (0 0 0) to (2.385704 2.385704 2.385704) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.385704 2.385704 2.385704) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.385704 0 2.385704 0 2.385704 -5.2347508 2390139.2 2390139.2 2390139.2 2390139.2 2390139.2 -5.3218703e-11 -1.9158733e-10 7.150215e-22 Loop time of 4.81e-07 on 1 procs for 0 steps with 2 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 169 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.59011399848909 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.350256 2.350256 2.350256 Created orthogonal box = (0 0 0) to (2.350256 2.350256 2.350256) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.350256 2.350256 2.350256) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.350256 0 2.350256 0 2.350256 -4.245659 2940745.4 2940745.4 2940745.4 2940745.4 2940745.4 -1.6436377e-11 -2.5326103e-10 -2.2463996e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 2 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410 Ave neighs/atom = 205 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.09556810203939 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.312815 2.312815 2.312815 Created orthogonal box = (0 0 0) to (2.312815 2.312815 2.312815) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.312815 2.312815 2.312815) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.312815 0 2.312815 0 2.312815 -3.0011918 3608370.5 3608370.5 3608370.5 3608370.5 3608370.5 -1.0727322e-11 3.2799769e-11 3.6349333e-10 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410 Ave neighs/atom = 205 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.47333451134107 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.273142 2.273142 2.273142 Created orthogonal box = (0 0 0) to (2.273142 2.273142 2.273142) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.273142 2.273142 2.273142) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.273142 0 2.273142 0 2.273142 -1.427341 4511309.5 4511309.5 4511309.5 4511309.5 4511309.5 1.9533407e-10 -3.9208788e-10 1.3534959e-10 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410 Ave neighs/atom = 205 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.686409091920264 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.230954 2.230954 2.230954 Created orthogonal box = (0 0 0) to (2.230954 2.230954 2.230954) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.230954 2.230954 2.230954) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.230954 0 2.230954 0 2.230954 0.63493155 5863431.3 5863431.3 5863431.3 5863431.3 5863431.3 -1.0012183e-11 -7.0085278e-12 3.6844832e-10 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458 Ave neighs/atom = 229 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.344727174485566 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.18591 2.18591 2.18591 Created orthogonal box = (0 0 0) to (2.18591 2.18591 2.18591) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.18591 2.18591 2.18591) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.18591 0 2.18591 0 2.18591 3.4277153 7825167.7 7825167.7 7825167.7 7825167.7 7825167.7 7.4507813e-12 3.9169822e-10 -9.7924554e-11 Loop time of 5.71e-07 on 1 procs for 0 steps with 2 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 265 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.74111904310857 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.137596 2.137596 2.137596 Created orthogonal box = (0 0 0) to (2.137596 2.137596 2.137596) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.137596 2.137596 2.137596) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.137596 0 2.137596 0 2.137596 7.3021829 10670156 10670156 10670156 10670156 10670156 -8.4227797e-11 6.0097671e-10 1.1427663e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 265 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.67835286521307 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.0855 2.0855 2.0855 Created orthogonal box = (0 0 0) to (2.0855 2.0855 2.0855) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.0855 2.0855 2.0855) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.0855 0 2.0855 0 2.0855 12.799933 14863855 14863855 14863855 14863855 14863855 9.5601482e-11 -6.2508661e-11 -3.1622029e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 2 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 268 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.42722807044883 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.028979 2.028979 2.028979 Created orthogonal box = (0 0 0) to (2.028979 2.028979 2.028979) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.028979 2.028979 2.028979) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.028979 0 2.028979 0 2.028979 20.767328 21090760 21090760 21090760 21090760 21090760 -9.5230834e-10 -2.1515114e-09 -2.4197017e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 2 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608 Ave neighs/atom = 304 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.4109256092262 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.96721 1.96721 1.96721 Created orthogonal box = (0 0 0) to (1.96721 1.96721 1.96721) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.96721 1.96721 1.96721) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.96721 0 1.96721 0 1.96721 32.536186 30555247 30555247 30555247 30555247 30555247 -1.2000476e-09 -8.1678739e-10 -2.0176051e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 2 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 644 Ave neighs/atom = 322 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 16.2953543444885 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.899118 1.899118 1.899118 Created orthogonal box = (0 0 0) to (1.899118 1.899118 1.899118) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.899118 1.899118 1.899118) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.899118 0 1.899118 0 1.899118 50.494016 46020090 46020090 46020090 46020090 46020090 -1.7391496e-09 9.6249714e-10 1.7310341e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 2 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748 Ave neighs/atom = 374 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 25.2742695906858 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.82326 1.82326 1.82326 Created orthogonal box = (0 0 0) to (1.82326 1.82326 1.82326) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.82326 1.82326 1.82326) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.82326 0 1.82326 0 1.82326 78.990789 71959824 71959824 71959824 71959824 71959824 2.5970464e-09 -7.8890414e-09 -1.3215658e-08 Loop time of 4.71e-07 on 1 procs for 0 steps with 2 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868 Ave neighs/atom = 434 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 39.5226558274565 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.737634 1.737634 1.737634 Created orthogonal box = (0 0 0) to (1.737634 1.737634 1.737634) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.737634 1.737634 1.737634) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.737634 0 1.737634 0 1.737634 126.08703 1.1757546e+08 1.1757546e+08 1.1757546e+08 1.1757546e+08 1.1757546e+08 2.0948099e-10 -1.8598593e-08 -3.577874e-08 Loop time of 4.81e-07 on 1 procs for 0 steps with 2 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940 Ave neighs/atom = 470 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 63.0707771017115 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.639346 1.639346 1.639346 Created orthogonal box = (0 0 0) to (1.639346 1.639346 1.639346) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.639346 1.639346 1.639346) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.784 | 5.784 | 5.784 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.639346 0 1.639346 0 1.639346 204.90447 1.7099112e+08 1.7099112e+08 1.7099112e+08 1.7099112e+08 1.7099112e+08 -2.2281757e-09 3.3331792e-08 2.3248225e-08 Loop time of 4.91e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1210 ave 1210 max 1210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210 Ave neighs/atom = 605 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 102.479496449457 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.523991 1.523991 1.523991 Created orthogonal box = (0 0 0) to (1.523991 1.523991 1.523991) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.523991 1.523991 1.523991) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.523991 0 1.523991 0 1.523991 257.50141 36074513 36074513 36074513 36074513 36074513 1.588272e-08 3.7834434e-08 3.836446e-08 Loop time of 5.91e-07 on 1 procs for 0 steps with 2 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1458 Ave neighs/atom = 729 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 128.777967678239 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.38437 1.38437 1.38437 Created orthogonal box = (0 0 0) to (1.38437 1.38437 1.38437) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.38437 1.38437 1.38437) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.38437 0 1.38437 0 1.38437 306.16852 1.6395422e+08 1.6395422e+08 1.6395422e+08 1.6395422e+08 1.6395422e+08 4.4795246e-08 -2.9725916e-08 -7.9841783e-08 Loop time of 6.11e-07 on 1 procs for 0 steps with 2 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 958 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 153.111523889069 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:01