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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.34785 5.34785 5.34785 Created orthogonal box = (0 0 0) to (5.34785 5.34785 5.34785) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.34785 5.34785 5.34785) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMaxA2v/C.lcbop with DATE: 2012-05-22 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_469631949122_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 = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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 5.34785 0 5.34785 0 5.34785 2.9591049 79604.987 79604.987 79604.987 79604.987 79604.987 2.5972345e-11 1.2095744e-11 8.3545815e-12 Loop time of 1.302e-06 on 1 procs for 0 steps with 8 atoms 76.8% 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 | | 1.302e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 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: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1168 Ave neighs/atom = 146 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.369888117282245 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.989524 4.989524 4.989524 Created orthogonal box = (0 0 0) to (4.989524 4.989524 4.989524) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.989524 4.989524 4.989524) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvCsctv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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 4.989524 0 4.989524 0 4.989524 4.7177493 -175400.18 -175400.18 -175400.18 -175400.18 -175400.18 2.8710776e-09 2.9784972e-09 2.9640737e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 8 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 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: 1264 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.589718660702369 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.767447 4.767447 4.767447 Created orthogonal box = (0 0 0) to (4.767447 4.767447 4.767447) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.767447 4.767447 4.767447) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgaW3hw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.916 | 5.916 | 5.916 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 4.767447 0 4.767447 0 4.767447 -12.255557 -2232679 -2232679 -2232679 -2232679 -2232679 -1.2989606e-09 -2.8913671e-11 -5.720726e-10 Loop time of 4.91e-07 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 | | 4.91e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 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: 1520 ave 1520 max 1520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.53194460723368 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.606097 4.606097 4.606097 Created orthogonal box = (0 0 0) to (4.606097 4.606097 4.606097) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.606097 4.606097 4.606097) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXHjQS6s/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.916 | 5.916 | 5.916 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 4.606097 0 4.606097 0 4.606097 -26.932211 -1897240.3 -1897240.3 -1897240.3 -1897240.3 -1897240.3 4.1341857e-10 -3.778341e-10 -2.4996983e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 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: 1520 ave 1520 max 1520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.36652636300036 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.479295 4.479295 4.479295 Created orthogonal box = (0 0 0) to (4.479295 4.479295 4.479295) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.479295 4.479295 4.479295) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXXTA45w/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.916 | 5.916 | 5.916 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 4.479295 0 4.479295 0 4.479295 -34.958253 -1531687.1 -1531687.1 -1531687.1 -1531687.1 -1531687.1 -6.7648976e-11 4.7093184e-11 8.9410366e-11 Loop time of 5.11e-07 on 1 procs for 0 steps with 8 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904 Ave neighs/atom = 238 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.36978160402635 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.374825 4.374825 4.374825 Created orthogonal box = (0 0 0) to (4.374825 4.374825 4.374825) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.374825 4.374825 4.374825) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMgb6Ou/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.916 | 5.916 | 5.916 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 4.374825 0 4.374825 0 4.374825 -40.706616 -1456846.3 -1456846.3 -1456846.3 -1456846.3 -1456846.3 1.9196926e-10 -3.9125156e-10 -3.9409379e-10 Loop time of 1.733e-06 on 1 procs for 0 steps with 8 atoms 115.4% 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 | | 1.733e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192 Ave neighs/atom = 274 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.08832704876805 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.285986 4.285986 4.285986 Created orthogonal box = (0 0 0) to (4.285986 4.285986 4.285986) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.285986 4.285986 4.285986) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnwOOSv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 4.285986 0 4.285986 0 4.285986 -45.008753 -1270725.7 -1270725.7 -1270725.7 -1270725.7 -1270725.7 2.4131288e-10 4.164825e-10 6.1951022e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 8 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2240 Ave neighs/atom = 280 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.62609416068482 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.208703 4.208703 4.208703 Created orthogonal box = (0 0 0) to (4.208703 4.208703 4.208703) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.208703 4.208703 4.208703) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXN3ZSCu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 4.208703 0 4.208703 0 4.208703 -48.040354 -1053576.3 -1053576.3 -1053576.3 -1053576.3 -1053576.3 3.8647527e-10 -2.5899135e-11 -4.1251858e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 8 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2240 Ave neighs/atom = 280 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.00504422601685 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.140313 4.140313 4.140313 Created orthogonal box = (0 0 0) to (4.140313 4.140313 4.140313) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.140313 4.140313 4.140313) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXtnwlLu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 4.140313 0 4.140313 0 4.140313 -50.198884 -887589.5 -887589.5 -887589.5 -887589.5 -887589.5 -5.7710278e-10 2.9745949e-10 2.0550481e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2336 Ave neighs/atom = 292 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.27486053434754 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.07898 4.07898 4.07898 Created orthogonal box = (0 0 0) to (4.07898 4.07898 4.07898) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.07898 4.07898 4.07898) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIQAcNw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 4.07898 0 4.07898 0 4.07898 -51.804559 -772833.38 -772833.38 -772833.38 -772833.38 -772833.38 -1.3444875e-10 9.680525e-11 2.0070945e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2336 Ave neighs/atom = 292 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.47556989958594 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.023382 4.023382 4.023382 Created orthogonal box = (0 0 0) to (4.023382 4.023382 4.023382) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.023382 4.023382 4.023382) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXk5h3iw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 4.023382 0 4.023382 0 4.023382 -53.054911 -694235.16 -694235.16 -694235.16 -694235.16 -694235.16 -5.4164072e-11 -5.8638543e-11 1.4697976e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624 Ave neighs/atom = 328 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.63186387331195 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.972537 3.972537 3.972537 Created orthogonal box = (0 0 0) to (3.972537 3.972537 3.972537) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.972537 3.972537 3.972537) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcdndFw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 3.972537 0 3.972537 0 3.972537 -54.069375 -641992.57 -641992.57 -641992.57 -641992.57 -641992.57 1.4422313e-09 2.1059543e-10 -3.3379057e-10 Loop time of 6.01e-07 on 1 procs for 0 steps with 8 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624 Ave neighs/atom = 328 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.75867192769987 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.925697 3.925697 3.925697 Created orthogonal box = (0 0 0) to (3.925697 3.925697 3.925697) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.925697 3.925697 3.925697) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLDzbQu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 3.925697 0 3.925697 0 3.925697 -54.924814 -611773.02 -611773.02 -611773.02 -611773.02 -611773.02 1.908689e-10 -1.4178209e-11 -1.7040841e-11 Loop time of 4.7e-07 on 1 procs for 0 steps with 8 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2848 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2848 Ave neighs/atom = 356 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.86560169358866 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.882277 3.882277 3.882277 Created orthogonal box = (0 0 0) to (3.882277 3.882277 3.882277) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.882277 3.882277 3.882277) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDta6Jw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 3.882277 0 3.882277 0 3.882277 -55.669285 -588352.16 -588352.16 -588352.16 -588352.16 -588352.16 4.0555441e-10 -1.5015503e-10 -2.3290061e-10 Loop time of 5.01e-07 on 1 procs for 0 steps with 8 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 2848 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2848 Ave neighs/atom = 356 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -6.95866066021877 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.841811 3.841811 3.841811 Created orthogonal box = (0 0 0) to (3.841811 3.841811 3.841811) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.841811 3.841811 3.841811) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOFMjqu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.954 | 5.954 | 5.954 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 3.841811 0 3.841811 0 3.841811 -56.318211 -558463.24 -558463.24 -558463.24 -558463.24 -558463.24 -3.7870683e-10 -1.6209396e-10 -4.2467869e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 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: 3040 ave 3040 max 3040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3040 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.03977633978064 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.803922 3.803922 3.803922 Created orthogonal box = (0 0 0) to (3.803922 3.803922 3.803922) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.803922 3.803922 3.803922) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJYVu6s/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.803922 0 3.803922 0 3.803922 -56.879105 -521854.47 -521854.47 -521854.47 -521854.47 -521854.47 -1.2498543e-09 2.4426812e-11 -1.3478614e-10 Loop time of 4.91e-07 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 | | 4.91e-07 | | |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: 3040 ave 3040 max 3040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3040 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.10988818120773 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.768302 3.768302 3.768302 Created orthogonal box = (0 0 0) to (3.768302 3.768302 3.768302) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.768302 3.768302 3.768302) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXlXELXv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.768302 0 3.768302 0 3.768302 -57.358223 -478785.63 -478785.63 -478785.63 -478785.63 -478785.63 7.8171605e-10 5.5187423e-10 4.7875218e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 8 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 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: -7.16977785705246 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.734694 3.734694 3.734694 Created orthogonal box = (0 0 0) to (3.734694 3.734694 3.734694) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.734694 3.734694 3.734694) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnTizcx/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.734694 0 3.734694 0 3.734694 -57.761059 -429187.73 -429187.73 -429187.73 -429187.73 -429187.73 1.0384994e-09 -3.2267718e-10 8.1773285e-11 Loop time of 4.51e-07 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 | | 4.51e-07 | | |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: -7.22013234443715 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.702883 3.702883 3.702883 Created orthogonal box = (0 0 0) to (3.702883 3.702883 3.702883) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.702883 3.702883 3.702883) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvdlcIu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.702883 0 3.702883 0 3.702883 -58.092251 -373350.27 -373350.27 -373350.27 -373350.27 -373350.27 -9.3780313e-10 1.9046623e-10 -2.7670711e-10 Loop time of 5.21e-07 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 | | 5.21e-07 | | |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: -7.26153143308391 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.672687 3.672687 3.672687 Created orthogonal box = (0 0 0) to (3.672687 3.672687 3.672687) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.672687 3.672687 3.672687) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXX4sbFw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.672687 0 3.672687 0 3.672687 -58.356204 -311426.56 -311426.56 -311426.56 -311426.56 -311426.56 5.1595717e-10 1.7452703e-10 -1.4992571e-10 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |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: -7.2945255619646 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.64395 3.64395 3.64395 Created orthogonal box = (0 0 0) to (3.64395 3.64395 3.64395) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.64395 3.64395 3.64395) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrHhjMv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.64395 0 3.64395 0 3.64395 -58.556535 -243176.2 -243176.2 -243176.2 -243176.2 -243176.2 1.0816938e-09 -5.2342023e-10 -2.7187631e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 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: 3520 ave 3520 max 3520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3520 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.31956688301134 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.616536 3.616536 3.616536 Created orthogonal box = (0 0 0) to (3.616536 3.616536 3.616536) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.616536 3.616536 3.616536) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX49UTxt/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.616536 0 3.616536 0 3.616536 -58.696425 -168571.26 -168571.26 -168571.26 -168571.26 -168571.26 1.4539875e-09 3.7535851e-10 3.4023079e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 8 atoms 280.9% 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 | | 7.12e-07 | | |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: 3520 ave 3520 max 3520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3520 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.33705307371802 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.59033 3.59033 3.59033 Created orthogonal box = (0 0 0) to (3.59033 3.59033 3.59033) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.59033 3.59033 3.59033) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQ0k0rw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.59033 0 3.59033 0 3.59033 -58.778606 -87522.756 -87522.756 -87522.756 -87522.756 -87522.756 2.8071205e-11 2.0774531e-10 -4.8755844e-10 Loop time of 4.61e-07 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 | | 4.61e-07 | | |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: -7.3473257376967 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.56523 3.56523 3.56523 Created orthogonal box = (0 0 0) to (3.56523 3.56523 3.56523) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.56523 3.56523 3.56523) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOhBNBu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.56523 0 3.56523 0 3.56523 -58.805504 5.4670304 5.4670304 5.4670304 5.4670304 5.4670304 4.1156161e-10 6.0259526e-10 4.5947814e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 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: -7.35068798218391 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.539855 3.539855 3.539855 Created orthogonal box = (0 0 0) to (3.539855 3.539855 3.539855) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.539855 3.539855 3.539855) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX7KnVCw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.539855 0 3.539855 0 3.539855 -58.77635 99385.073 99385.073 99385.073 99385.073 99385.073 -1.330523e-09 1.1751324e-09 1.0223695e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 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: -7.34704371654799 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.513706 3.513706 3.513706 Created orthogonal box = (0 0 0) to (3.513706 3.513706 3.513706) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.513706 3.513706 3.513706) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX53JFzv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.513706 0 3.513706 0 3.513706 -58.681555 214457.68 214457.68 214457.68 214457.68 214457.68 -2.3369535e-09 -9.0547969e-10 -1.381108e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 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: -7.33519433376329 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.486734 3.486734 3.486734 Created orthogonal box = (0 0 0) to (3.486734 3.486734 3.486734) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.486734 3.486734 3.486734) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAB9n1v/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.486734 0 3.486734 0 3.486734 -58.508454 348050.99 348050.99 348050.99 348050.99 348050.99 4.3867793e-10 -2.2151547e-10 1.3850172e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3904 ave 3904 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3904 Ave neighs/atom = 488 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.31355677860636 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.458885 3.458885 3.458885 Created orthogonal box = (0 0 0) to (3.458885 3.458885 3.458885) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.458885 3.458885 3.458885) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2HvPmu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.963 | 5.963 | 5.963 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 3.458885 0 3.458885 0 3.458885 -58.241896 502987.89 502987.89 502987.89 502987.89 502987.89 -9.466525e-10 -1.8119597e-09 -1.8876003e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3904 ave 3904 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3904 Ave neighs/atom = 488 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.28023703664094 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.430102 3.430102 3.430102 Created orthogonal box = (0 0 0) to (3.430102 3.430102 3.430102) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.430102 3.430102 3.430102) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXS4jb7v/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 5.973 | 5.973 | 5.973 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 3.430102 0 3.430102 0 3.430102 -57.863909 683443.8 683443.8 683443.8 683443.8 683443.8 -1.3130671e-09 4.690148e-10 6.9454565e-10 Loop time of 4.81e-07 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 | | 4.81e-07 | | |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: 4192 ave 4192 max 4192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4192 Ave neighs/atom = 524 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.23298860062923 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.400318 3.400318 3.400318 Created orthogonal box = (0 0 0) to (3.400318 3.400318 3.400318) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.400318 3.400318 3.400318) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBsiyww/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.400318 0 3.400318 0 3.400318 -57.352232 894817.18 894817.18 894817.18 894817.18 894817.18 2.0798502e-09 7.4090754e-10 4.2055808e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 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: 4192 ave 4192 max 4192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4192 Ave neighs/atom = 524 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -7.16902900903539 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.369463 3.369463 3.369463 Created orthogonal box = (0 0 0) to (3.369463 3.369463 3.369463) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.369463 3.369463 3.369463) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgIVwEt/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.369463 0 3.369463 0 3.369463 -56.679659 1143311.3 1143311.3 1143311.3 1143311.3 1143311.3 1.5008693e-10 1.27527e-09 8.1685614e-10 Loop time of 5.61e-07 on 1 procs for 0 steps with 8 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 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: -7.08495731663309 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.337455 3.337455 3.337455 Created orthogonal box = (0 0 0) to (3.337455 3.337455 3.337455) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.337455 3.337455 3.337455) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0FkVUw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.337455 0 3.337455 0 3.337455 -55.812792 1436100.2 1436100.2 1436100.2 1436100.2 1436100.2 -2.8929117e-10 -1.2123501e-10 4.1540922e-11 Loop time of 5.81e-07 on 1 procs for 0 steps with 8 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 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: -6.97659897960821 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.304205 3.304205 3.304205 Created orthogonal box = (0 0 0) to (3.304205 3.304205 3.304205) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.304205 3.304205 3.304205) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkU9KFx/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.304205 0 3.304205 0 3.304205 -54.710762 1782969.9 1782969.9 1782969.9 1782969.9 1782969.9 -1.4371093e-09 2.4391214e-10 7.3387441e-10 Loop time of 6.21e-07 on 1 procs for 0 steps with 8 atoms 161.0% 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 | | 6.21e-07 | | |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: -6.83884519784375 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.269614 3.269614 3.269614 Created orthogonal box = (0 0 0) to (3.269614 3.269614 3.269614) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.269614 3.269614 3.269614) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBUIq8s/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.269614 0 3.269614 0 3.269614 -53.322192 2196722.8 2196722.8 2196722.8 2196722.8 2196722.8 1.6973801e-10 1.2294569e-10 2.7057097e-10 Loop time of 5.81e-07 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 | | 5.81e-07 | | |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: -6.66527405303632 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.233568 3.233568 3.233568 Created orthogonal box = (0 0 0) to (3.233568 3.233568 3.233568) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.233568 3.233568 3.233568) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcXIpKw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.233568 0 3.233568 0 3.233568 -51.582253 2693432.1 2693432.1 2693432.1 2693432.1 2693432.1 1.6339341e-09 -3.0408404e-10 4.428963e-10 Loop time of 5.91e-07 on 1 procs for 0 steps with 8 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 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: -6.44778162010427 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.19594 3.19594 3.19594 Created orthogonal box = (0 0 0) to (3.19594 3.19594 3.19594) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.19594 3.19594 3.19594) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvxmPzx/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.19594 0 3.19594 0 3.19594 -49.408738 3293531.5 3293531.5 3293531.5 3293531.5 3293531.5 -1.0688004e-10 6.1839829e-10 7.377357e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 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: -6.17609228996282 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.156583 3.156583 3.156583 Created orthogonal box = (0 0 0) to (3.156583 3.156583 3.156583) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.156583 3.156583 3.156583) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXxBlrJv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.354 | 6.354 | 6.354 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 3.156583 0 3.156583 0 3.156583 -46.696916 4023102.2 4023102.2 4023102.2 4023102.2 4023102.2 2.1213824e-09 2.0176232e-09 2.5198005e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 8 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 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: -5.83711446852794 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.115333 3.115333 3.115333 Created orthogonal box = (0 0 0) to (3.115333 3.115333 3.115333) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.115333 3.115333 3.115333) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnZoKit/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.365 | 6.365 | 6.365 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 3.115333 0 3.115333 0 3.115333 -43.31151 4918499.6 4918499.6 4918499.6 4918499.6 4918499.6 -6.3581874e-09 -1.597431e-09 2.2519369e-10 Loop time of 5.91e-07 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 | | 5.91e-07 | | |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: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 704 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.41393876926278 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.071997 3.071997 3.071997 Created orthogonal box = (0 0 0) to (3.071997 3.071997 3.071997) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.071997 3.071997 3.071997) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXo1r6mt/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.365 | 6.365 | 6.365 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 3.071997 0 3.071997 0 3.071997 -39.059656 6233775 6233775 6233775 6233775 6233775 8.7675029e-07 -8.2820204e-06 8.7417286e-07 Loop time of 5.81e-07 on 1 procs for 0 steps with 8 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 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: -4.88245699072853 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.026353 3.026353 3.026353 Created orthogonal box = (0 0 0) to (3.026353 3.026353 3.026353) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.026353 3.026353 3.026353) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXTTbVZw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.365 | 6.365 | 6.365 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 3.026353 0 3.026353 0 3.026353 -31.250906 15184019 15184019 15184019 15184019 15184019 -0.00066028725 -9.2381315e-05 -0.00066028516 Loop time of 5.71e-07 on 1 procs for 0 steps with 8 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 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: -3.90636322150459 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.978141 2.978141 2.978141 Created orthogonal box = (0 0 0) to (2.978141 2.978141 2.978141) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.978141 2.978141 2.978141) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXNkRncu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.365 | 6.365 | 6.365 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 2.978141 0 2.978141 0 2.978141 -13.885453 26789965 26789965 26789965 26789965 26789965 -0.0008526528 0.00063331799 -0.00085265407 Loop time of 8.41e-07 on 1 procs for 0 steps with 8 atoms 237.8% 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 | | 8.41e-07 | | |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: -1.7356816093834 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.927055 2.927055 2.927055 Created orthogonal box = (0 0 0) to (2.927055 2.927055 2.927055) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.927055 2.927055 2.927055) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXzVN4nv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.747 | 6.747 | 6.747 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 2.927055 0 2.927055 0 2.927055 11.796647 34262143 34262143 34262143 34262143 34262143 0.0029947599 0.0023923477 0.0029947679 Loop time of 5.91e-07 on 1 procs for 0 steps with 8 atoms 338.4% 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 | | 5.91e-07 | | |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: 6784 ave 6784 max 6784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6784 Ave neighs/atom = 848 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.47458084293651 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.872731 2.872731 2.872731 Created orthogonal box = (0 0 0) to (2.872731 2.872731 2.872731) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.872731 2.872731 2.872731) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQaQt7t/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 6.747 | 6.747 | 6.747 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 2.872731 0 2.872731 0 2.872731 43.751276 40478206 40478206 40478206 40478206 40478206 -9.1517306e-09 1.6869909e-09 7.1306101e-10 Loop time of 4.91e-07 on 1 procs for 0 steps with 8 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 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: 5.4689095372739 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.814731 2.814731 2.814731 Created orthogonal box = (0 0 0) to (2.814731 2.814731 2.814731) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.814731 2.814731 2.814731) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXU7STYu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 7.175 | 7.175 | 7.175 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 2.814731 0 2.814731 0 2.814731 82.470797 48021817 48021817 48021817 48021817 48021817 1.8261539e-09 -9.6509064e-10 -6.7403437e-09 Loop time of 4.81e-07 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 | | 4.81e-07 | | |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: 10.3088496582949 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.752519 2.752519 2.752519 Created orthogonal box = (0 0 0) to (2.752519 2.752519 2.752519) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.752519 2.752519 2.752519) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPTZzwt/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 7.175 | 7.175 | 7.175 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 2.752519 0 2.752519 0 2.752519 130.2602 58396045 58396045 58396045 58396045 58396045 0.0043906398 0.0027101762 0.0043906305 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |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: 16.2825253104339 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.685437 2.685437 2.685437 Created orthogonal box = (0 0 0) to (2.685437 2.685437 2.685437) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.685437 2.685437 2.685437) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcwdivu/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 7.175 | 7.175 | 7.175 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 2.685437 0 2.685437 0 2.685437 190.91707 73019360 73019360 73019360 73019360 73019360 -0.003775571 -0.0014457704 -0.0037755956 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |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: 23.8646337332166 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.612657 2.612657 2.612657 Created orthogonal box = (0 0 0) to (2.612657 2.612657 2.612657) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.612657 2.612657 2.612657) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpo6o6s/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 7.57 | 7.57 | 7.57 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 2.612657 0 2.612657 0 2.612657 270.1691 93549731 93549731 93549731 93549731 93549731 -0.0045072249 -0.0023418116 -0.0045072437 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |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: 33.7711378569005 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.533119 2.533119 2.533119 Created orthogonal box = (0 0 0) to (2.533119 2.533119 2.533119) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.533119 2.533119 2.533119) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcM5YHx/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 7.57 | 7.57 | 7.57 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 2.533119 0 2.533119 0 2.533119 372.966 1.1732267e+08 1.1732267e+08 1.1732267e+08 1.1732267e+08 1.1732267e+08 0.0032174157 -0.0010439966 0.0032175271 Loop time of 4.91e-07 on 1 procs for 0 steps with 8 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 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: 46.6207502568801 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.44544 2.44544 2.44544 Created orthogonal box = (0 0 0) to (2.44544 2.44544 2.44544) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.44544 2.44544 2.44544) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXzXoDEv/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 8.347 | 8.347 | 8.347 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 2.44544 0 2.44544 0 2.44544 513.71739 1.6341794e+08 1.6341794e+08 1.6341794e+08 1.6341794e+08 1.6341794e+08 0.0087179313 0.0071897048 0.0087180969 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |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: 64.2146742048489 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.347761 2.347761 2.347761 Created orthogonal box = (0 0 0) to (2.347761 2.347761 2.347761) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.347761 2.347761 2.347761) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXoiW17s/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 9.11 | 9.11 | 9.11 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 2.347761 0 2.347761 0 2.347761 723.12211 2.4145034e+08 2.4145034e+08 2.4145034e+08 2.4145034e+08 2.4145034e+08 -1.8471019e-07 -2.6352656e-07 -2.304989e-07 Loop time of 5.01e-07 on 1 procs for 0 steps with 8 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 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: 90.390263419556 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.237503 2.237503 2.237503 Created orthogonal box = (0 0 0) to (2.237503 2.237503 2.237503) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.237503 2.237503 2.237503) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX8nMFxx/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 10.27 | 10.27 | 10.27 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 2.237503 0 2.237503 0 2.237503 1051.4181 3.7553925e+08 3.7553925e+08 3.7553925e+08 3.7553925e+08 3.7553925e+08 -0.011155011 -0.010644259 -0.011155058 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 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: 131.427263616705 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.110942 2.110942 2.110942 Created orthogonal box = (0 0 0) to (2.110942 2.110942 2.110942) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.110942 2.110942 2.110942) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaJpn0t/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, 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) = 11.85 | 11.85 | 11.85 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 2.110942 0 2.110942 0 2.110942 1596.1776 6.2027247e+08 6.2027247e+08 6.2027247e+08 6.2027247e+08 6.2027247e+08 0.020218306 0.019336482 0.020218127 Loop time of 6.32e-07 on 1 procs for 0 steps with 8 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 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: 18336 ave 18336 max 18336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18336 Ave neighs/atom = 2292 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 199.522198890439 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.962404 1.962404 1.962404 Created orthogonal box = (0 0 0) to (1.962404 1.962404 1.962404) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (1.962404 1.962404 1.962404) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBVxwtw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.54 | 14.54 | 14.54 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 1.962404 0 1.962404 0 1.962404 2574.9633 1.1400743e+09 1.1400743e+09 1.1400743e+09 1.1400743e+09 1.1400743e+09 -0.01764019 -0.02455239 -0.017637876 Loop time of 5.91e-07 on 1 procs for 0 steps with 8 atoms 338.4% 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 | | 5.91e-07 | | |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: 22944 ave 22944 max 22944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22944 Ave neighs/atom = 2868 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 321.870416693387 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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 # For Simulator : LAMMPS 22 Aug 2018 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.78262 1.78262 1.78262 Created orthogonal box = (0 0 0) to (1.78262 1.78262 1.78262) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (1.78262 1.78262 1.78262) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJoOkZw/C.lcbop with DATE: 2012-05-22 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.83 | 21.83 | 21.83 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 1.78262 0 1.78262 0 1.78262 4573.7019 2.477107e+09 2.477107e+09 2.477107e+09 2.477107e+09 2.477107e+09 0.061434322 0.056292992 0.061435412 Loop time of 6.91e-07 on 1 procs for 0 steps with 8 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9946 ave 9946 max 9946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30272 ave 30272 max 30272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30272 Ave neighs/atom = 3784 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 571.712740041329 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:01