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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.33933 5.33933 5.33933 Created orthogonal box = (0 0 0) to (5.33933 5.33933 5.33933) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.33933 5.33933 5.33933) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXmjxHY0/CH.airebo-m with DATE: 2016-03-15 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_460187474631_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/morse, 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 5.33933 0 5.33933 0 5.33933 -0.21260496 -2936.1182 -2936.1182 -2936.1182 -2936.1182 -2936.1182 -7.6665208e-14 8.7577897e-14 -2.7353048e-14 Loop time of 8.75e-06 on 1 procs for 0 steps with 8 atoms 194.3% 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 | | 8.75e-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: -0.02657561943034 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.981574 4.981574 4.981574 Created orthogonal box = (0 0 0) to (4.981574 4.981574 4.981574) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.981574 4.981574 4.981574) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXi8Alo4/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.981574 0 4.981574 0 4.981574 -0.20047762 5513.1817 5513.1817 5513.1817 5513.1817 5513.1817 6.5568636e-13 -5.3799456e-13 -1.7434789e-12 Loop time of 5.883e-06 on 1 procs for 0 steps with 8 atoms 119.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.883e-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: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 464 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0250597029729234 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.759852 4.759852 4.759852 Created orthogonal box = (0 0 0) to (4.759852 4.759852 4.759852) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.759852 4.759852 4.759852) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnEDJa4/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.759852 0 4.759852 0 4.759852 -0.17407571 -2355.3537 -2355.3537 -2355.3537 -2355.3537 -2355.3537 -1.8427159e-12 5.8759508e-13 -1.5131291e-12 Loop time of 6.375e-06 on 1 procs for 0 steps with 8 atoms 125.5% 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 | | 6.375e-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: -0.021759463278803 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.598759 4.598759 4.598759 Created orthogonal box = (0 0 0) to (4.598759 4.598759 4.598759) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.598759 4.598759 4.598759) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXbgV1I3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.598759 0 4.598759 0 4.598759 -0.30348959 -255924.71 -255924.71 -255924.71 -255924.71 -255924.71 -1.3786988e-09 -2.9354349e-09 -3.0304423e-09 Loop time of 6.465e-06 on 1 procs for 0 steps with 8 atoms 201.1% 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 | | 6.465e-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: -0.0379361993043981 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.472159 4.472159 4.472159 Created orthogonal box = (0 0 0) to (4.472159 4.472159 4.472159) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.472159 4.472159 4.472159) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXr2XK13/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.472159 0 4.472159 0 4.472159 -5.7076099 -2012922.4 -2012922.4 -2012922.4 -2012922.4 -2012922.4 -1.1775231e-09 -1.7374154e-09 -1.6442403e-09 Loop time of 6.184e-06 on 1 procs for 0 steps with 8 atoms 177.9% 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 | | 6.184e-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: -0.713451233076409 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.367855 4.367855 4.367855 Created orthogonal box = (0 0 0) to (4.367855 4.367855 4.367855) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.367855 4.367855 4.367855) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXh5Z2x2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.367855 0 4.367855 0 4.367855 -15.123712 -2927737.7 -2927737.7 -2927737.7 -2927737.7 -2927737.7 2.2642842e-09 7.799131e-09 3.0554366e-09 Loop time of 6.325e-06 on 1 procs for 0 steps with 8 atoms 126.5% 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: -1.89046399972311 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.279157 4.279157 4.279157 Created orthogonal box = (0 0 0) to (4.279157 4.279157 4.279157) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.279157 4.279157 4.279157) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXijkAH1/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.279157 0 4.279157 0 4.279157 -25.524664 -3253285.7 -3253285.7 -3253285.7 -3253285.7 -3253285.7 2.6326444e-07 4.3578753e-06 2.3973219e-07 Loop time of 5.984e-06 on 1 procs for 0 steps with 8 atoms 167.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.984e-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: -3.1905830398677 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.201998 4.201998 4.201998 Created orthogonal box = (0 0 0) to (4.201998 4.201998 4.201998) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.201998 4.201998 4.201998) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXRJD5g3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.201998 0 4.201998 0 4.201998 -34.547165 -3202620.8 -3202620.8 -3202620.8 -3202620.8 -3202620.8 3.5984511e-09 -1.7200559e-10 8.154097e-10 Loop time of 9.332e-06 on 1 procs for 0 steps with 8 atoms 192.9% 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 | | 9.332e-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: -4.31839558707853 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.133717 4.133717 4.133717 Created orthogonal box = (0 0 0) to (4.133717 4.133717 4.133717) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.133717 4.133717 4.133717) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPA88g2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.133717 0 4.133717 0 4.133717 -41.700081 -3175372 -3175372 -3175372 -3175372 -3175372 -1.9354548e-08 -2.3848688e-07 1.7064282e-08 Loop time of 6.465e-06 on 1 procs for 0 steps with 8 atoms 185.6% 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 | | 6.465e-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: -5.21251011352744 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.072482 4.072482 4.072482 Created orthogonal box = (0 0 0) to (4.072482 4.072482 4.072482) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.072482 4.072482 4.072482) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIk8SN1/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.072482 0 4.072482 0 4.072482 -47.056804 -1908426.1 -1908426.1 -1908426.1 -1908426.1 -1908426.1 8.5481343e-06 -5.9997459e-06 -3.8983218e-05 Loop time of 6.144e-06 on 1 procs for 0 steps with 8 atoms 146.5% 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 | | 6.144e-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: -5.8821004651432 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.016972 4.016972 4.016972 Created orthogonal box = (0 0 0) to (4.016972 4.016972 4.016972) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.016972 4.016972 4.016972) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJLvc51/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 4.016972 0 4.016972 0 4.016972 -51.240649 -2271095.2 -2271095.2 -2271095.2 -2271095.2 -2271095.2 1.1133766e-05 -1.0766169e-05 1.1134889e-05 Loop time of 6.184e-06 on 1 procs for 0 steps with 8 atoms 161.7% 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 | | 6.184e-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: -6.40508109420335 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.966209 3.966209 3.966209 Created orthogonal box = (0 0 0) to (3.966209 3.966209 3.966209) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.966209 3.966209 3.966209) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXF26LY0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.966209 0 3.966209 0 3.966209 -53.949225 -1329168.9 -1329168.9 -1329168.9 -1329168.9 -1329168.9 -4.5524389e-06 -4.1714707e-06 -4.5521269e-06 Loop time of 6.175e-06 on 1 procs for 0 steps with 8 atoms 145.7% 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 | | 6.175e-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: -6.74365310948064 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.919443 3.919443 3.919443 Created orthogonal box = (0 0 0) to (3.919443 3.919443 3.919443) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.919443 3.919443 3.919443) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXWaND0Z/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.919443 0 3.919443 0 3.919443 -55.237865 -653562.43 -653562.43 -653562.43 -653562.43 -653562.43 1.5828843e-10 9.6308049e-12 4.4584177e-11 Loop time of 6.004e-06 on 1 procs for 0 steps with 8 atoms 233.2% 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 | | 6.004e-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: 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: -6.90473316810289 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.876092 3.876092 3.876092 Created orthogonal box = (0 0 0) to (3.876092 3.876092 3.876092) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.876092 3.876092 3.876092) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJbnX31/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.876092 0 3.876092 0 3.876092 -56.027874 -626061.72 -626061.72 -626061.72 -626061.72 -626061.72 -3.2926844e-10 1.0123239e-10 5.5377504e-11 Loop time of 6.384e-06 on 1 procs for 0 steps with 8 atoms 141.0% 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 | | 6.384e-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: 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: -7.00348426122525 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.83569 3.83569 3.83569 Created orthogonal box = (0 0 0) to (3.83569 3.83569 3.83569) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.83569 3.83569 3.83569) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnb7rj3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.83569 0 3.83569 0 3.83569 -56.713713 -591830.67 -591830.67 -591830.67 -591830.67 -591830.67 1.7502941e-10 2.1857791e-10 3.8881385e-10 Loop time of 8.009e-06 on 1 procs for 0 steps with 8 atoms 187.3% 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 | | 8.009e-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: 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: -7.08921408097193 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.797861 3.797861 3.797861 Created orthogonal box = (0 0 0) to (3.797861 3.797861 3.797861) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.797861 3.797861 3.797861) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaesRi0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.797861 0 3.797861 0 3.797861 -57.304213 -551023.11 -551023.11 -551023.11 -551023.11 -551023.11 1.0641194e-09 3.3628201e-10 4.1448469e-10 Loop time of 6.535e-06 on 1 procs for 0 steps with 8 atoms 214.2% 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 | | 6.535e-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: -7.16302667942882 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.762298 3.762298 3.762298 Created orthogonal box = (0 0 0) to (3.762298 3.762298 3.762298) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.762298 3.762298 3.762298) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXn4NUn1/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.762298 0 3.762298 0 3.762298 -57.806838 -503768.39 -503768.39 -503768.39 -503768.39 -503768.39 -6.6341961e-11 -7.921723e-10 -5.7049438e-10 Loop time of 1.0765e-05 on 1 procs for 0 steps with 8 atoms 195.1% 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 | | 1.076e-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: 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: -7.22585479846564 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.728744 3.728744 3.728744 Created orthogonal box = (0 0 0) to (3.728744 3.728744 3.728744) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.728744 3.728744 3.728744) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXH4upe4/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.728744 0 3.728744 0 3.728744 -58.228005 -450174.27 -450174.27 -450174.27 -450174.27 -450174.27 -1.5358796e-09 -1.0587791e-09 -1.1629876e-09 Loop time of 6.586e-06 on 1 procs for 0 steps with 8 atoms 212.6% 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 | | 6.586e-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: -7.2785006111969 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.696984 3.696984 3.696984 Created orthogonal box = (0 0 0) to (3.696984 3.696984 3.696984) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.696984 3.696984 3.696984) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaju5K2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.696984 0 3.696984 0 3.696984 -58.573245 -390335.18 -390335.18 -390335.18 -390335.18 -390335.18 -6.4133938e-11 2.8076857e-10 -8.5035107e-11 Loop time of 6.536e-06 on 1 procs for 0 steps with 8 atoms 153.0% 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 | | 6.536e-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: -7.32165564151607 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.666836 3.666836 3.666836 Created orthogonal box = (0 0 0) to (3.666836 3.666836 3.666836) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.666836 3.666836 3.666836) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXG8hPXZ/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.666836 0 3.666836 0 3.666836 -58.847378 -324333.42 -324333.42 -324333.42 -324333.42 -324333.42 -1.5218374e-10 -2.4203446e-10 -3.0678531e-10 Loop time of 6.405e-06 on 1 procs for 0 steps with 8 atoms 187.4% 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 | | 6.405e-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: -7.35592219969323 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.638144 3.638144 3.638144 Created orthogonal box = (0 0 0) to (3.638144 3.638144 3.638144) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.638144 3.638144 3.638144) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX6P66k2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.638144 0 3.638144 0 3.638144 -59.054637 -252240.18 -252240.18 -252240.18 -252240.18 -252240.18 -8.7475642e-10 -6.997131e-10 -6.0891742e-10 Loop time of 6.185e-06 on 1 procs for 0 steps with 8 atoms 210.2% 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 | | 6.185e-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: -7.38182964038419 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.610774 3.610774 3.610774 Created orthogonal box = (0 0 0) to (3.610774 3.610774 3.610774) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.610774 3.610774 3.610774) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBibfv1/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.610774 0 3.610774 0 3.610774 -59.198764 -174117.65 -174117.65 -174117.65 -174117.65 -174117.65 -9.1473076e-10 -9.3667603e-10 -6.3354306e-10 Loop time of 6.475e-06 on 1 procs for 0 steps with 8 atoms 154.4% 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 | | 6.475e-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: -7.39984547816564 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.58461 3.58461 3.58461 Created orthogonal box = (0 0 0) to (3.58461 3.58461 3.58461) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.58461 3.58461 3.58461) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnWEem2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.58461 0 3.58461 0 3.58461 -59.283085 -90022.099 -90022.099 -90022.099 -90022.099 -90022.099 2.6097187e-10 4.4701773e-10 5.265015e-10 Loop time of 6.385e-06 on 1 procs for 0 steps with 8 atoms 156.6% 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 | | 6.385e-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: -7.41038566829215 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.55955 3.55955 3.55955 Created orthogonal box = (0 0 0) to (3.55955 3.55955 3.55955) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.55955 3.55955 3.55955) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFx8DL3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.55955 0 3.55955 0 3.55955 -59.310583 -1.8037737 -1.8037737 -1.8037737 -1.8037737 -1.8037737 -4.7630512e-11 -3.358459e-10 -8.7209105e-11 Loop time of 6.405e-06 on 1 procs for 0 steps with 8 atoms 187.4% 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 | | 6.405e-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: -7.41382283783121 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.534215 3.534215 3.534215 Created orthogonal box = (0 0 0) to (3.534215 3.534215 3.534215) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.534215 3.534215 3.534215) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZntPWZ/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.534215 0 3.534215 0 3.534215 -59.280959 101325.19 101325.19 101325.19 101325.19 101325.19 -1.4252986e-09 1.6199455e-10 -1.3766668e-10 Loop time of 6.214e-06 on 1 procs for 0 steps with 8 atoms 160.9% 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 | | 6.214e-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: -7.41011990265891 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.508108 3.508108 3.508108 Created orthogonal box = (0 0 0) to (3.508108 3.508108 3.508108) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.508108 3.508108 3.508108) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXr5rKY0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.508108 0 3.508108 0 3.508108 -59.185027 217623.36 217623.36 217623.36 217623.36 217623.36 -1.6291565e-12 -2.6823196e-11 -2.0793585e-11 Loop time of 6.495e-06 on 1 procs for 0 steps with 8 atoms 154.0% 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 | | 6.495e-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: -7.39812834081301 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.481179 3.481179 3.481179 Created orthogonal box = (0 0 0) to (3.481179 3.481179 3.481179) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.481179 3.481179 3.481179) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXh5ocX0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.481179 0 3.481179 0 3.481179 -59.010673 351447.62 351447.62 351447.62 351447.62 351447.62 -7.2282885e-10 -1.0990172e-09 -1.1828329e-09 Loop time of 6.936e-06 on 1 procs for 0 steps with 8 atoms 158.6% 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 | | 6.936e-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: -7.37633406393726 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.453375 3.453375 3.453375 Created orthogonal box = (0 0 0) to (3.453375 3.453375 3.453375) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.453375 3.453375 3.453375) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXK6sLy2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.453375 0 3.453375 0 3.453375 -58.743411 505870.58 505870.58 505870.58 505870.58 505870.58 5.047935e-11 -6.94341e-10 -4.4020962e-10 Loop time of 6.184e-06 on 1 procs for 0 steps with 8 atoms 145.5% 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 | | 6.184e-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: -7.34292641777622 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.424637 3.424637 3.424637 Created orthogonal box = (0 0 0) to (3.424637 3.424637 3.424637) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.424637 3.424637 3.424637) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFDNzL3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.424637 0 3.424637 0 3.424637 -58.365834 684623.26 684623.26 684623.26 684623.26 684623.26 2.3968872e-09 2.8257906e-09 2.5916214e-09 Loop time of 5.934e-06 on 1 procs for 0 steps with 8 atoms 134.8% 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 | | 5.934e-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: -7.29572921049809 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.394901 3.394901 3.394901 Created orthogonal box = (0 0 0) to (3.394901 3.394901 3.394901) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.394901 3.394901 3.394901) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXmFz5P2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.394901 0 3.394901 0 3.394901 -57.856932 892260.66 892260.66 892260.66 892260.66 892260.66 -1.2185499e-09 2.0667615e-10 4.7424617e-10 Loop time of 6.645e-06 on 1 procs for 0 steps with 8 atoms 135.4% 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 | | 6.645e-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: -7.23211647786492 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.364095 3.364095 3.364095 Created orthogonal box = (0 0 0) to (3.364095 3.364095 3.364095) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.364095 3.364095 3.364095) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaFLDr0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.364095 0 3.364095 0 3.364095 -57.191188 1134382.6 1134382.6 1134382.6 1134382.6 1134382.6 -1.1872e-09 -3.0457522e-10 -1.3904174e-09 Loop time of 7.317e-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 | | 7.317e-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: -7.14889853032444 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.332138 3.332138 3.332138 Created orthogonal box = (0 0 0) to (3.332138 3.332138 3.332138) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.332138 3.332138 3.332138) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQ5LrS2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.332138 0 3.332138 0 3.332138 -56.337411 1417942.3 1417942.3 1417942.3 1417942.3 1417942.3 4.5719075e-09 2.5609644e-09 2.7458578e-09 Loop time of 6.245e-06 on 1 procs for 0 steps with 8 atoms 160.1% 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 | | 6.245e-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: -7.04217634618814 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.298941 3.298941 3.298941 Created orthogonal box = (0 0 0) to (3.298941 3.298941 3.298941) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.298941 3.298941 3.298941) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXmA7QX2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.298941 0 3.298941 0 3.298941 -55.257289 1751607.3 1751607.3 1751607.3 1751607.3 1751607.3 8.4238314e-10 -2.6196437e-09 -2.56912e-09 Loop time of 6.254e-06 on 1 procs for 0 steps with 8 atoms 143.9% 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 | | 6.254e-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: 13648 ave 13648 max 13648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13648 Ave neighs/atom = 1706 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.90716113752725 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.264405 3.264405 3.264405 Created orthogonal box = (0 0 0) to (3.264405 3.264405 3.264405) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.264405 3.264405 3.264405) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0xmrG1/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.264405 0 3.264405 0 3.264405 -53.903452 2146279.4 2146279.4 2146279.4 2146279.4 2146279.4 -2.947964e-10 -1.2265344e-09 -1.9775737e-09 Loop time of 6.195e-06 on 1 procs for 0 steps with 8 atoms 145.3% 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 | | 6.195e-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: -6.73793144791552 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.228416 3.228416 3.228416 Created orthogonal box = (0 0 0) to (3.228416 3.228416 3.228416) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.228416 3.228416 3.228416) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpAzBM2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.228416 0 3.228416 0 3.228416 -52.216735 2615846.7 2615846.7 2615846.7 2615846.7 2615846.7 -4.7553462e-09 -3.1839778e-09 -3.795564e-09 Loop time of 6.074e-06 on 1 procs for 0 steps with 8 atoms 181.1% 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 | | 6.074e-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: -6.52709185579913 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.190848 3.190848 3.190848 Created orthogonal box = (0 0 0) to (3.190848 3.190848 3.190848) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.190848 3.190848 3.190848) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIvn00Z/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.190848 0 3.190848 0 3.190848 -50.122899 3178096 3178096 3178096 3178096 3178096 -4.4390219e-09 -5.840896e-09 -6.4694533e-09 Loop time of 6.335e-06 on 1 procs for 0 steps with 8 atoms 268.4% 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 | | 6.335e-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: -6.26536243604323 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.151554 3.151554 3.151554 Created orthogonal box = (0 0 0) to (3.151554 3.151554 3.151554) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.151554 3.151554 3.151554) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXwQPLJ0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.151554 0 3.151554 0 3.151554 -47.527564 3856186.8 3856186.8 3856186.8 3856186.8 3856186.8 3.2922872e-09 3.8193087e-09 1.5173951e-11 Loop time of 6.445e-06 on 1 procs for 0 steps with 8 atoms 155.2% 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 | | 6.445e-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: -5.94094552366532 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.11037 3.11037 3.11037 Created orthogonal box = (0 0 0) to (3.11037 3.11037 3.11037) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.11037 3.11037 3.11037) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX9TsQ51/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.11037 0 3.11037 0 3.11037 -44.310076 4680473.1 4680473.1 4680473.1 4680473.1 4680473.1 -1.0401994e-08 -1.2618319e-08 -1.0565143e-08 Loop time of 6.175e-06 on 1 procs for 0 steps with 8 atoms 161.9% 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 | | 6.175e-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: -5.53875953211033 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.067102 3.067102 3.067102 Created orthogonal box = (0 0 0) to (3.067102 3.067102 3.067102) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.067102 3.067102 3.067102) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXoYae40/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.067102 0 3.067102 0 3.067102 -40.313741 5691487.5 5691487.5 5691487.5 5691487.5 5691487.5 -6.3427248e-09 -1.8770349e-09 -4.4907492e-09 Loop time of 6.415e-06 on 1 procs for 0 steps with 8 atoms 155.9% 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 | | 6.415e-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: -5.03921768593041 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.021531 3.021531 3.021531 Created orthogonal box = (0 0 0) to (3.021531 3.021531 3.021531) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.021531 3.021531 3.021531) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXsZbGo4/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 3.021531 0 3.021531 0 3.021531 -35.333651 6943881.4 6943881.4 6943881.4 6943881.4 6943881.4 3.4734336e-09 3.6133925e-09 5.2234908e-10 Loop time of 5.974e-06 on 1 procs for 0 steps with 8 atoms 150.7% 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 | | 5.974e-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: -4.41670641143427 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.973396 2.973396 2.973396 Created orthogonal box = (0 0 0) to (2.973396 2.973396 2.973396) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.973396 2.973396 2.973396) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPMlad3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.973396 0 2.973396 0 2.973396 -29.096958 8512895.9 8512895.9 8512895.9 8512895.9 8512895.9 4.295022e-09 7.1192778e-09 7.7449195e-09 Loop time of 6.024e-06 on 1 procs for 0 steps with 8 atoms 166.0% 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 | | 6.024e-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: 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: -3.6371198041028 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.922392 2.922392 2.922392 Created orthogonal box = (0 0 0) to (2.922392 2.922392 2.922392) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.922392 2.922392 2.922392) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXSYkBT1/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.922392 0 2.922392 0 2.922392 -21.235804 10503769 10503769 10503769 10503769 10503769 9.7747997e-10 2.6105752e-09 6.5554663e-10 Loop time of 6.385e-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 | | 6.385e-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: 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: -2.65447549779118 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.868155 2.868155 2.868155 Created orthogonal box = (0 0 0) to (2.868155 2.868155 2.868155) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.868155 2.868155 2.868155) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZcdni4/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.868155 0 2.868155 0 2.868155 -11.245147 13066965 13066965 13066965 13066965 13066965 3.3152633e-10 7.0338594e-09 4.190371e-09 Loop time of 6.315e-06 on 1 procs for 0 steps with 8 atoms 158.4% 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 | | 6.315e-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: 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: -1.40564342102147 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.810246 2.810246 2.810246 Created orthogonal box = (0 0 0) to (2.810246 2.810246 2.810246) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.810246 2.810246 2.810246) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOj0YM3/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.810246 0 2.810246 0 2.810246 5.7884481 47922352 47922352 47918199 47922353 47926506 3765.4258 -389.20445 -4154.2125 Loop time of 6.475e-06 on 1 procs for 0 steps with 8 atoms 154.4% 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 | | 6.475e-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: 0.723556006492335 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.748134 2.748134 2.748134 Created orthogonal box = (0 0 0) to (2.748134 2.748134 2.748134) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.748134 2.748134 2.748134) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIvk2M0/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.748134 0 2.748134 0 2.748134 260.81055 2.9401458e+08 2.9401458e+08 2.9403803e+08 2.9401479e+08 2.9399093e+08 -24409.225 -71582.868 -118594.3 Loop time of 6.074e-06 on 1 procs for 0 steps with 8 atoms 164.6% 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 | | 6.074e-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: 32.60131865384 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.681159 2.681159 2.681159 Created orthogonal box = (0 0 0) to (2.681159 2.681159 2.681159) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.681159 2.681159 2.681159) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXk8FC23/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.681159 0 2.681159 0 2.681159 513.27001 2.5912626e+08 2.5912626e+08 2.5918021e+08 2.5912642e+08 2.5907214e+08 -57523.223 -167641.03 -276298.76 Loop time of 6.365e-06 on 1 procs for 0 steps with 8 atoms 157.1% 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 | | 6.365e-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: 64.1587509514644 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.608494 2.608494 2.608494 Created orthogonal box = (0 0 0) to (2.608494 2.608494 2.608494) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.608494 2.608494 2.608494) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCVSN50/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.608494 0 2.608494 0 2.608494 766.42807 2.8159867e+08 2.8159867e+08 2.8169288e+08 2.8159383e+08 2.8150931e+08 88588.398 -97391.904 -278783.08 Loop time of 6.415e-06 on 1 procs for 0 steps with 8 atoms 187.1% 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 | | 6.415e-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: 95.8035093509715 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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.529084 2.529084 2.529084 Created orthogonal box = (0 0 0) to (2.529084 2.529084 2.529084) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.529084 2.529084 2.529084) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPI9Ew2/CH.airebo-m with DATE: 2016-03-15 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/morse, 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 2.529084 0 2.529084 0 2.529084 1066.3647 3.2755841e+08 3.2755841e+08 3.2757171e+08 3.2755484e+08 3.2754868e+08 -18895.009 -119802.83 -235642.84 Loop time of 6.184e-06 on 1 procs for 0 steps with 8 atoms 258.7% 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 | | 6.184e-06 |