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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.33508 5.33508 5.33508 Created orthogonal box = (0 0 0) to (5.33508 5.33508 5.33508) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.33508 5.33508 5.33508) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrLn9d8/CH.airebo with DATE: 2011-10-25 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_069621990420_000#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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 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 8 0 5.33508 0 5.33508 0 5.33508 -0.30569114 -485.329 -485.329 -485.329 -485.329 -485.329 7.9624379e-13 -6.4245728e-13 6.2973111e-13 Loop time of 8.861e-06 on 1 procs for 0 steps with 8 atoms 180.6% 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 | | 8.861e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3328 Ave neighs/atom = 416 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0382113925346863 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.97761 4.97761 4.97761 Created orthogonal box = (0 0 0) to (4.97761 4.97761 4.97761) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.97761 4.97761 4.97761) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX3M6CX6/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 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 8 0 4.97761 0 4.97761 0 4.97761 -0.26688638 -128.91803 -128.91803 -128.91803 -128.91803 -128.91803 7.2929687e-13 -5.2061823e-13 9.8551252e-13 Loop time of 6.415e-06 on 1 procs for 0 steps with 8 atoms 124.7% 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 | | 6.415e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3904 ave 3904 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3904 Ave neighs/atom = 488 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0333607969268976 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.756064 4.756064 4.756064 Created orthogonal box = (0 0 0) to (4.756064 4.756064 4.756064) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.756064 4.756064 4.756064) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXKMO9p9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.848 | 5.848 | 5.848 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 8 0 4.756064 0 4.756064 0 4.756064 -0.30897868 -6626.9687 -6626.9687 -6626.9687 -6626.9687 -6626.9687 2.9106533e-13 1.6638432e-13 -2.1469758e-14 Loop time of 6.585e-06 on 1 procs for 0 steps with 8 atoms 121.5% 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 | | 6.585e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4768 Ave neighs/atom = 596 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0386223355663086 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.5951 4.5951 4.5951 Created orthogonal box = (0 0 0) to (4.5951 4.5951 4.5951) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.5951 4.5951 4.5951) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfBTMF6/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.848 | 5.848 | 5.848 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 8 0 4.5951 0 4.5951 0 4.5951 -0.49331766 -304121.62 -304121.62 -304121.62 -304121.62 -304121.62 -4.9518479e-11 -2.5606574e-11 6.3463108e-12 Loop time of 6.846e-06 on 1 procs for 0 steps with 8 atoms 189.9% 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 | | 6.846e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 632 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0616647078438503 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.468601 4.468601 4.468601 Created orthogonal box = (0 0 0) to (4.468601 4.468601 4.468601) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.468601 4.468601 4.468601) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX4ngUO7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.848 | 5.848 | 5.848 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 8 0 4.468601 0 4.468601 0 4.468601 -6.1139037 -2056170.7 -2056170.7 -2056170.7 -2056170.7 -2056170.7 -1.4458741e-09 -7.7123461e-10 -1.0913784e-09 Loop time of 6.424e-06 on 1 procs for 0 steps with 8 atoms 140.1% 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 | | 6.424e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 656 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.764237965591784 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.36438 4.36438 4.36438 Created orthogonal box = (0 0 0) to (4.36438 4.36438 4.36438) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.36438 4.36438 4.36438) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgV1406/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 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 8 0 4.36438 0 4.36438 0 4.36438 -15.61266 -2986152.3 -2986152.3 -2986152.3 -2986152.3 -2986152.3 -1.4927413e-09 -1.9887065e-09 -2.1236667e-10 Loop time of 6.325e-06 on 1 procs for 0 steps with 8 atoms 205.5% 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 | | 6.325e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 728 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.95158252350076 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.275753 4.275753 4.275753 Created orthogonal box = (0 0 0) to (4.275753 4.275753 4.275753) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.275753 4.275753 4.275753) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCqFkz9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 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 8 0 4.275753 0 4.275753 0 4.275753 -25.930526 -2946991.3 -2946991.3 -2946991.3 -2946991.3 -2946991.3 -4.3862354e-07 3.4051284e-07 8.4963097e-09 Loop time of 6.214e-06 on 1 procs for 0 steps with 8 atoms 144.8% 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 | | 6.214e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5920 Ave neighs/atom = 740 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.24131577296481 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.198655 4.198655 4.198655 Created orthogonal box = (0 0 0) to (4.198655 4.198655 4.198655) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.198655 4.198655 4.198655) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZwfar7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 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 8 0 4.198655 0 4.198655 0 4.198655 -34.692957 -3337643.6 -3337643.6 -3337643.6 -3337643.6 -3337643.6 6.2637793e-06 1.1430571e-05 6.2693184e-06 Loop time of 7.868e-06 on 1 procs for 0 steps with 8 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 | | 7.868e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6400 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6400 Ave neighs/atom = 800 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.3366196869581 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.130429 4.130429 4.130429 Created orthogonal box = (0 0 0) to (4.130429 4.130429 4.130429) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.130429 4.130429 4.130429) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXe9AQw7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 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 8 0 4.130429 0 4.130429 0 4.130429 -41.887933 -3182305.3 -3182305.3 -3182305.3 -3182305.3 -3182305.3 2.1324343e-08 6.6954867e-08 2.3456252e-08 Loop time of 7.327e-06 on 1 procs for 0 steps with 8 atoms 300.3% 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 | | 7.327e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7072 Ave neighs/atom = 884 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.23599160345846 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.069242 4.069242 4.069242 Created orthogonal box = (0 0 0) to (4.069242 4.069242 4.069242) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.069242 4.069242 4.069242) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXiyW8x8/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 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 8 0 4.069242 0 4.069242 0 4.069242 -47.221312 -2009730.7 -2009730.7 -2009730.7 -2009730.7 -2009730.7 -3.0165301e-06 -3.7731229e-05 1.5260191e-05 Loop time of 1.0424e-05 on 1 procs for 0 steps with 8 atoms 230.2% 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 | | 1.042e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7072 Ave neighs/atom = 884 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.90266403873501 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.013777 4.013777 4.013777 Created orthogonal box = (0 0 0) to (4.013777 4.013777 4.013777) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.013777 4.013777 4.013777) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgdZ658/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.905 | 5.905 | 5.905 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 8 0 4.013777 0 4.013777 0 4.013777 -51.559341 -2284355.7 -2284355.7 -2284355.7 -2284355.7 -2284355.7 -4.5826428e-06 2.6821114e-06 -4.5852806e-06 Loop time of 9.913e-06 on 1 procs for 0 steps with 8 atoms 201.8% 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 | | 9.913e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7536 Ave neighs/atom = 942 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.44491761961076 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.963054 3.963054 3.963054 Created orthogonal box = (0 0 0) to (3.963054 3.963054 3.963054) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.963054 3.963054 3.963054) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXTgmkIa/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 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 8 0 3.963054 0 3.963054 0 3.963054 -54.275816 -1328311.7 -1328311.7 -1328311.7 -1328311.7 -1328311.7 -3.7644348e-09 -8.8271976e-06 -1.8453656e-09 Loop time of 4.4042e-05 on 1 procs for 0 steps with 8 atoms 115.8% 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 | | 4.404e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7536 Ave neighs/atom = 942 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.78447699182124 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.916326 3.916326 3.916326 Created orthogonal box = (0 0 0) to (3.916326 3.916326 3.916326) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.916326 3.916326 3.916326) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXD81Jv7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 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 8 0 3.916326 0 3.916326 0 3.916326 -55.539596 -659984.93 -659984.93 -659984.93 -659984.93 -659984.93 1.0262991e-09 1.1526191e-09 1.212975e-09 Loop time of 1.1717e-05 on 1 procs for 0 steps with 8 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 | | 1.172e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8496 Ave neighs/atom = 1062 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.94244948204557 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.873009 3.873009 3.873009 Created orthogonal box = (0 0 0) to (3.873009 3.873009 3.873009) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.873009 3.873009 3.873009) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnfdRS9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 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 8 0 3.873009 0 3.873009 0 3.873009 -56.335528 -632297.51 -632297.51 -632297.51 -632297.51 -632297.51 2.53327e-11 -5.854058e-10 -8.5882079e-10 Loop time of 1.4934e-05 on 1 procs for 0 steps with 8 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 | | 1.493e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8496 Ave neighs/atom = 1062 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.04194101281706 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.83264 3.83264 3.83264 Created orthogonal box = (0 0 0) to (3.83264 3.83264 3.83264) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.83264 3.83264 3.83264) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQeuvya/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 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 8 0 3.83264 0 3.83264 0 3.83264 -57.026568 -597785.98 -597785.98 -597785.98 -597785.98 -597785.98 1.8164713e-10 -8.4674028e-11 -2.0634136e-11 Loop time of 1.1406e-05 on 1 procs for 0 steps with 8 atoms 201.6% 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 | | 1.141e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8688 ave 8688 max 8688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8688 Ave neighs/atom = 1086 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.12832098439545 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.794841 3.794841 3.794841 Created orthogonal box = (0 0 0) to (3.794841 3.794841 3.794841) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.794841 3.794841 3.794841) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXj3Yji9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 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 8 0 3.794841 0 3.794841 0 3.794841 -57.621629 -556651.18 -556651.18 -556651.18 -556651.18 -556651.18 3.984327e-10 -2.1543482e-10 -3.9344021e-10 Loop time of 7.007e-06 on 1 procs for 0 steps with 8 atoms 171.3% 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 | | 7.007e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8784 ave 8784 max 8784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8784 Ave neighs/atom = 1098 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.2027035730364 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.759306 3.759306 3.759306 Created orthogonal box = (0 0 0) to (3.759306 3.759306 3.759306) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.759306 3.759306 3.759306) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpXcnR9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 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 8 0 3.759306 0 3.759306 0 3.759306 -58.128223 -508999.71 -508999.71 -508999.71 -508999.71 -508999.71 3.5016561e-10 -1.4701346e-10 -5.6377369e-10 Loop time of 6.755e-06 on 1 procs for 0 steps with 8 atoms 148.0% 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 | | 6.755e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9168 ave 9168 max 9168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9168 Ave neighs/atom = 1146 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.26602788583114 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.725779 3.725779 3.725779 Created orthogonal box = (0 0 0) to (3.725779 3.725779 3.725779) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.725779 3.725779 3.725779) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXNuUuUa/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.725779 0 3.725779 0 3.725779 -58.552777 -454918.43 -454918.43 -454918.43 -454918.43 -454918.43 -2.9505308e-10 4.4820558e-11 -1.194483e-10 Loop time of 7.077e-06 on 1 procs for 0 steps with 8 atoms 183.7% 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 | | 7.077e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9648 ave 9648 max 9648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9648 Ave neighs/atom = 1206 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.3190971085333 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.694044 3.694044 3.694044 Created orthogonal box = (0 0 0) to (3.694044 3.694044 3.694044) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.694044 3.694044 3.694044) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhcT8h9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.694044 0 3.694044 0 3.694044 -58.900856 -394517.34 -394517.34 -394517.34 -394517.34 -394517.34 1.3138205e-10 -1.7393845e-10 -2.3194701e-10 Loop time of 6.124e-06 on 1 procs for 0 steps with 8 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 | | 6.124e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9648 ave 9648 max 9648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9648 Ave neighs/atom = 1206 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.36260700056789 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.66392 3.66392 3.66392 Created orthogonal box = (0 0 0) to (3.66392 3.66392 3.66392) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.66392 3.66392 3.66392) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXeHwFb9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.66392 0 3.66392 0 3.66392 -59.177287 -327866.32 -327866.32 -327866.32 -327866.32 -327866.32 8.906356e-10 8.4051119e-10 4.9914187e-10 Loop time of 6.204e-06 on 1 procs for 0 steps with 8 atoms 241.8% 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 | | 6.204e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9840 ave 9840 max 9840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9840 Ave neighs/atom = 1230 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.39716089175112 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.635251 3.635251 3.635251 Created orthogonal box = (0 0 0) to (3.635251 3.635251 3.635251) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.635251 3.635251 3.635251) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXs2hDg8/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.635251 0 3.635251 0 3.635251 -59.386323 -255037.44 -255037.44 -255037.44 -255037.44 -255037.44 -3.4997355e-10 -8.9125724e-10 -5.3387718e-10 Loop time of 6.345e-06 on 1 procs for 0 steps with 8 atoms 173.4% 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 | | 6.345e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10320 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10320 Ave neighs/atom = 1290 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.4232903835376 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.607904 3.607904 3.607904 Created orthogonal box = (0 0 0) to (3.607904 3.607904 3.607904) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.607904 3.607904 3.607904) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX72y467/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.607904 0 3.607904 0 3.607904 -59.531707 -176081.35 -176081.35 -176081.35 -176081.35 -176081.35 1.3351467e-09 1.2810134e-09 8.2330696e-10 Loop time of 6.675e-06 on 1 procs for 0 steps with 8 atoms 164.8% 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 | | 6.675e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10320 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10320 Ave neighs/atom = 1290 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.44146338875935 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.58176 3.58176 3.58176 Created orthogonal box = (0 0 0) to (3.58176 3.58176 3.58176) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.58176 3.58176 3.58176) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZYG5b7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.58176 0 3.58176 0 3.58176 -59.616784 -91050.422 -91050.422 -91050.422 -91050.422 -91050.422 -3.1930951e-09 -3.111095e-09 -2.9214277e-09 Loop time of 6.425e-06 on 1 procs for 0 steps with 8 atoms 202.3% 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 | | 6.425e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10704 ave 10704 max 10704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10704 Ave neighs/atom = 1338 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.45209800567298 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.55672 3.55672 3.55672 Created orthogonal box = (0 0 0) to (3.55672 3.55672 3.55672) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.55672 3.55672 3.55672) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCIErl8/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.55672 0 3.55672 0 3.55672 -59.644532 -10.179598 -10.179598 -10.179598 -10.179598 -10.179598 3.191708e-10 -1.4921073e-11 -5.8467127e-12 Loop time of 6.926e-06 on 1 procs for 0 steps with 8 atoms 187.7% 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 | | 6.926e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10896 Ave neighs/atom = 1362 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.45556651323285 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.531405 3.531405 3.531405 Created orthogonal box = (0 0 0) to (3.531405 3.531405 3.531405) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.531405 3.531405 3.531405) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIg5OL7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.531405 0 3.531405 0 3.531405 -59.614643 102495.6 102495.6 102495.6 102495.6 102495.6 2.6125244e-10 8.1291643e-10 2.4060645e-10 Loop time of 6.736e-06 on 1 procs for 0 steps with 8 atoms 193.0% 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 | | 6.736e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10896 Ave neighs/atom = 1362 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.45183032767349 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.505318 3.505318 3.505318 Created orthogonal box = (0 0 0) to (3.505318 3.505318 3.505318) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.505318 3.505318 3.505318) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX00eMY7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 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 8 0 3.505318 0 3.505318 0 3.505318 -59.517813 220206.91 220206.91 220206.91 220206.91 220206.91 -3.4944716e-09 -4.16251e-09 -3.6551181e-09 Loop time of 6.525e-06 on 1 procs for 0 steps with 8 atoms 183.9% 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 | | 6.525e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10960 ave 10960 max 10960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10960 Ave neighs/atom = 1370 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.43972660371611 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.478411 3.478411 3.478411 Created orthogonal box = (0 0 0) to (3.478411 3.478411 3.478411) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.478411 3.478411 3.478411) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQ9tLD9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.478411 0 3.478411 0 3.478411 -59.34179 355703.72 355703.72 355703.72 355703.72 355703.72 -5.1830993e-10 -1.0975477e-09 -6.2463729e-10 Loop time of 6.565e-06 on 1 procs for 0 steps with 8 atoms 198.0% 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 | | 6.565e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11344 ave 11344 max 11344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11344 Ave neighs/atom = 1418 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.4177237935911 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.450629 3.450629 3.450629 Created orthogonal box = (0 0 0) to (3.450629 3.450629 3.450629) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.450629 3.450629 3.450629) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjcFwg7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.450629 0 3.450629 0 3.450629 -59.071901 512108.93 512108.93 512108.93 512108.93 512108.93 -1.8151746e-09 -1.289321e-09 -1.6847673e-09 Loop time of 6.706e-06 on 1 procs for 0 steps with 8 atoms 178.9% 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 | | 6.706e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12016 ave 12016 max 12016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12016 Ave neighs/atom = 1502 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.38398759447905 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.421914 3.421914 3.421914 Created orthogonal box = (0 0 0) to (3.421914 3.421914 3.421914) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.421914 3.421914 3.421914) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXp9DOH6/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.421914 0 3.421914 0 3.421914 -58.690542 693206.78 693206.78 693206.78 693206.78 693206.78 1.277772e-10 1.4202003e-10 3.1284191e-10 Loop time of 6.395e-06 on 1 procs for 0 steps with 8 atoms 156.4% 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 | | 6.395e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12400 ave 12400 max 12400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12400 Ave neighs/atom = 1550 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.33631773834194 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.392202 3.392202 3.392202 Created orthogonal box = (0 0 0) to (3.392202 3.392202 3.392202) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.392202 3.392202 3.392202) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXqiBBb9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.392202 0 3.392202 0 3.392202 -58.176422 903695.02 903695.02 903695.02 903695.02 903695.02 5.1986064e-09 5.2448616e-09 5.8423908e-09 Loop time of 6.746e-06 on 1 procs for 0 steps with 8 atoms 163.1% 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 | | 6.746e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12400 ave 12400 max 12400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12400 Ave neighs/atom = 1550 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.27205277528574 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.361419 3.361419 3.361419 Created orthogonal box = (0 0 0) to (3.361419 3.361419 3.361419) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.361419 3.361419 3.361419) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXoGzax9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.361419 0 3.361419 0 3.361419 -57.503625 1149248.5 1149248.5 1149248.5 1149248.5 1149248.5 4.1214164e-09 1.0559047e-10 4.7384011e-10 Loop time of 6.325e-06 on 1 procs for 0 steps with 8 atoms 189.7% 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 | | 6.325e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12592 ave 12592 max 12592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12592 Ave neighs/atom = 1574 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.18795315430216 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.329488 3.329488 3.329488 Created orthogonal box = (0 0 0) to (3.329488 3.329488 3.329488) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.329488 3.329488 3.329488) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfksa89/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.329488 0 3.329488 0 3.329488 -56.640592 1437008.9 1437008.9 1437008.9 1437008.9 1437008.9 1.7417775e-11 1.8272176e-09 1.3585412e-09 Loop time of 6.736e-06 on 1 procs for 0 steps with 8 atoms 148.5% 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 | | 6.736e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12880 ave 12880 max 12880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12880 Ave neighs/atom = 1610 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.08007395254845 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.296318 3.296318 3.296318 Created orthogonal box = (0 0 0) to (3.296318 3.296318 3.296318) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.296318 3.296318 3.296318) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXm2YKX7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 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 8 0 3.296318 0 3.296318 0 3.296318 -55.548347 1775885.4 1775885.4 1775885.4 1775885.4 1775885.4 -1.1755846e-09 -1.4759334e-09 -2.2427042e-09 Loop time of 6.795e-06 on 1 procs for 0 steps with 8 atoms 220.8% 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 | | 6.795e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14032 ave 14032 max 14032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14032 Ave neighs/atom = 1754 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.94354341712789 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.261809 3.261809 3.261809 Created orthogonal box = (0 0 0) to (3.261809 3.261809 3.261809) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.261809 3.261809 3.261809) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfeQ3ma/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.696 | 6.696 | 6.696 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 8 0 3.261809 0 3.261809 0 3.261809 -54.178676 2177027.7 2177027.7 2177027.7 2177027.7 2177027.7 1.1953778e-09 1.7101198e-09 3.0153983e-09 Loop time of 6.545e-06 on 1 procs for 0 steps with 8 atoms 259.7% 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 | | 6.545e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14032 ave 14032 max 14032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14032 Ave neighs/atom = 1754 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.77233444031964 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.225849 3.225849 3.225849 Created orthogonal box = (0 0 0) to (3.225849 3.225849 3.225849) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.225849 3.225849 3.225849) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDX1ey8/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 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 8 0 3.225849 0 3.225849 0 3.225849 -52.471429 2654757.2 2654757.2 2654757.2 2654757.2 2654757.2 4.1720047e-10 -5.8374454e-10 8.6742039e-10 Loop time of 6.645e-06 on 1 procs for 0 steps with 8 atoms 180.6% 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 | | 6.645e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14896 Ave neighs/atom = 1862 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.55892857057553 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.18831 3.18831 3.18831 Created orthogonal box = (0 0 0) to (3.18831 3.18831 3.18831) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.18831 3.18831 3.18831) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX9boIK7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 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 8 0 3.18831 0 3.18831 0 3.18831 -50.350801 3227381.6 3227381.6 3227381.6 3227381.6 3227381.6 -6.7143901e-09 -3.5514682e-09 -2.4601117e-09 Loop time of 6.866e-06 on 1 procs for 0 steps with 8 atoms 160.2% 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 | | 6.866e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15088 ave 15088 max 15088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15088 Ave neighs/atom = 1886 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.29385008573253 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.149048 3.149048 3.149048 Created orthogonal box = (0 0 0) to (3.149048 3.149048 3.149048) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.149048 3.149048 3.149048) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZDJxV9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 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 8 0 3.149048 0 3.149048 0 3.149048 -47.720555 3918951.5 3918951.5 3918951.5 3918951.5 3918951.5 4.2186765e-09 3.0863804e-09 4.667903e-09 Loop time of 6.244e-06 on 1 procs for 0 steps with 8 atoms 256.2% 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 | | 6.244e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 1910 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.96506936568136 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.107895 3.107895 3.107895 Created orthogonal box = (0 0 0) to (3.107895 3.107895 3.107895) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.107895 3.107895 3.107895) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXa1kXK7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 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 8 0 3.107895 0 3.107895 0 3.107895 -44.456848 4761006.1 4761006.1 4761006.1 4761006.1 4761006.1 -5.1120479e-09 -1.1454539e-08 -1.1944742e-08 Loop time of 7.998e-06 on 1 procs for 0 steps with 8 atoms 200.1% 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 | | 7.998e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 1962 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.55710601461132 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.064663 3.064663 3.064663 Created orthogonal box = (0 0 0) to (3.064663 3.064663 3.064663) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.064663 3.064663 3.064663) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXwIabQ9/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.475 | 7.475 | 7.475 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 8 0 3.064663 0 3.064663 0 3.064663 -40.399378 5795716.5 5795716.5 5795716.5 5795716.5 5795716.5 1.6575046e-09 -3.7882985e-10 -3.3798091e-09 Loop time of 7.026e-06 on 1 procs for 0 steps with 8 atoms 284.7% 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 | | 7.026e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17136 ave 17136 max 17136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17136 Ave neighs/atom = 2142 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.04992220465319 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.019127 3.019127 3.019127 Created orthogonal box = (0 0 0) to (3.019127 3.019127 3.019127) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.019127 3.019127 3.019127) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcJLJs6/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.533 | 7.533 | 7.533 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 8 0 3.019127 0 3.019127 0 3.019127 -35.336627 7080573.2 7080573.2 7080573.2 7080573.2 7080573.2 -1.3032292e-09 -1.246798e-09 -1.9496476e-09 Loop time of 6.645e-06 on 1 procs for 0 steps with 8 atoms 255.8% 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 | | 6.645e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 2196 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.4170783860435 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.971031 2.971031 2.971031 Created orthogonal box = (0 0 0) to (2.971031 2.971031 2.971031) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.971031 2.971031 2.971031) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBL1vC7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.533 | 7.533 | 7.533 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 8 0 2.971031 0 2.971031 0 2.971031 -28.987129 8694926.7 8694926.7 8694926.7 8694926.7 8694926.7 2.6149256e-09 2.11426e-09 3.4931879e-09 Loop time of 1.1386e-05 on 1 procs for 0 steps with 8 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 | | 1.139e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18528 ave 18528 max 18528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18528 Ave neighs/atom = 2316 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.62339114254361 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.920067 2.920067 2.920067 Created orthogonal box = (0 0 0) to (2.920067 2.920067 2.920067) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.920067 2.920067 2.920067) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX7VD7A8/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.533 | 7.533 | 7.533 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 8 0 2.920067 0 2.920067 0 2.920067 -20.968537 10750862 10750862 10750862 10750862 10750862 -4.5174254e-10 -7.2904862e-10 6.9934787e-10 Loop time of 1.2129e-05 on 1 procs for 0 steps with 8 atoms 173.1% 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 | | 1.213e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 2424 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.62106709860009 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.865872 2.865872 2.865872 Created orthogonal box = (0 0 0) to (2.865872 2.865872 2.865872) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.865872 2.865872 2.865872) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLYWC88/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.933 | 7.933 | 7.933 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 8 0 2.865872 0 2.865872 0 2.865872 -10.753398 13410079 13410079 13410079 13410079 13410079 -2.1160503e-09 -2.2793816e-08 -3.0547725e-08 Loop time of 1.0885e-05 on 1 procs for 0 steps with 8 atoms 202.1% 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 | | 1.089e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20352 ave 20352 max 20352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20352 Ave neighs/atom = 2544 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.34417470630628 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.80801 2.80801 2.80801 Created orthogonal box = (0 0 0) to (2.80801 2.80801 2.80801) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.80801 2.80801 2.80801) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1LgLra/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.696 | 8.696 | 8.696 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 8 0 2.80801 0 2.80801 0 2.80801 7.708651 52339184 52339184 52330452 52339186 52347915 8574.5212 -161.77434 -8734.5237 Loop time of 7.437e-06 on 1 procs for 0 steps with 8 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 | | 7.437e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 2808 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.963581372973749 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.745947 2.745947 2.745947 Created orthogonal box = (0 0 0) to (2.745947 2.745947 2.745947) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.745947 2.745947 2.745947) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcma3k7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.696 | 8.696 | 8.696 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 8 0 2.745947 0 2.745947 0 2.745947 270.41653 2.9292666e+08 2.9292666e+08 2.9297482e+08 2.9292661e+08 2.9287856e+08 46786.24 -50370.456 -146890 Loop time of 8.95e-06 on 1 procs for 0 steps with 8 atoms 290.5% 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 | | 8.95e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 2988 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 33.8020656669806 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.679025 2.679025 2.679025 Created orthogonal box = (0 0 0) to (2.679025 2.679025 2.679025) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.679025 2.679025 2.679025) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFlJlp7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.861 | 9.861 | 9.861 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 8 0 2.679025 0 2.679025 0 2.679025 521.4506 2.5906346e+08 2.5906346e+08 2.5895187e+08 2.5906424e+08 2.5917428e+08 -110532.71 -223136.21 -339712.9 Loop time of 7.517e-06 on 1 procs for 0 steps with 8 atoms 266.1% 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 | | 7.517e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8622 ave 8622 max 8622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 3144 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 65.1813253066162 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.606418 2.606418 2.606418 Created orthogonal box = (0 0 0) to (2.606418 2.606418 2.606418) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.606418 2.606418 2.606418) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX8BEKk8/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.861 | 9.861 | 9.861 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 8 0 2.606418 0 2.606418 0 2.606418 774.60336 2.8260987e+08 2.8260987e+08 2.8242611e+08 2.826062e+08 2.8279729e+08 194367.34 1147.6915 -202657.84 Loop time of 6.876e-06 on 1 procs for 0 steps with 8 atoms 145.4% 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 | | 6.876e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8622 ave 8622 max 8622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27552 ave 27552 max 27552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27552 Ave neighs/atom = 3444 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 96.8254200001969 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.52707 2.52707 2.52707 Created orthogonal box = (0 0 0) to (2.52707 2.52707 2.52707) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.52707 2.52707 2.52707) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2Ci7E7/CH.airebo with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.41 | 11.41 | 11.41 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 8 0 2.52707 0 2.52707 0 2.52707 1074.4895 3.2755395e+08 3.2755395e+08 3.2756467e+08 3.2754647e+08 3.2755073e+08 -27002.392 -275610.84 -542153.08 Loop time of 6.616e-06 on 1 procs for 0 steps with 8 atoms 166.3% 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 | | 6.616e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9946 ave 9946 max 9946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30272 ave 30272 max 30272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30272 Ave neighs/atom = 3784 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 134.311182870525 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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 23