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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.83913 5.83913 5.83913 Created orthogonal box = (0 0 0) to (5.83913 5.83913 5.83913) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.83913 5.83913 5.83913) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX63JodM/CdZnTe_v2.bop.table with DATE: 2013-12-13 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_010061267051_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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 4.993 | 4.993 | 4.993 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 5.83913 0 5.83913 0 5.83913 0 0 0 0 0 0 0 0 0 Loop time of 8.91e-06 on 1 procs for 0 steps with 2 atoms 112.2% 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 | | 8.91e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.447886 5.447886 5.447886 Created orthogonal box = (0 0 0) to (5.447886 5.447886 5.447886) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.447886 5.447886 5.447886) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXyKGTlP/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 4.998 | 4.998 | 4.998 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 5.447886 0 5.447886 0 5.447886 0 0 0 0 0 0 0 0 0 Loop time of 6.585e-06 on 1 procs for 0 steps with 2 atoms 258.2% 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 | | 6.585e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.205409 5.205409 5.205409 Created orthogonal box = (0 0 0) to (5.205409 5.205409 5.205409) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.205409 5.205409 5.205409) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXxnLPLK/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 4.998 | 4.998 | 4.998 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 5.205409 0 5.205409 0 5.205409 0 0 0 0 0 0 0 0 0 Loop time of 6.886e-06 on 1 procs for 0 steps with 2 atoms 145.2% 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 | | 6.886e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.029236 5.029236 5.029236 Created orthogonal box = (0 0 0) to (5.029236 5.029236 5.029236) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.029236 5.029236 5.029236) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLwSX5K/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.298 | 6.298 | 6.298 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 5.029236 0 5.029236 0 5.029236 -0.11331106 -48340.285 -48340.285 -48340.285 -48340.285 -48340.285 -1.8440683e-11 -2.6481171e-11 -2.0800392e-11 Loop time of 6.796e-06 on 1 procs for 0 steps with 2 atoms 103.0% 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 | | 6.796e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.056655530454518 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.890786 4.890786 4.890786 Created orthogonal box = (0 0 0) to (4.890786 4.890786 4.890786) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.890786 4.890786 4.890786) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2JTUWM/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.298 | 6.298 | 6.298 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.890786 0 4.890786 0 4.890786 -0.67811088 -119537.68 -119537.68 -119537.68 -119537.68 -119537.68 4.7515426e-12 1.4634751e-11 1.0263332e-11 Loop time of 7.487e-06 on 1 procs for 0 steps with 2 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.487e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.339055442252178 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.776718 4.776718 4.776718 Created orthogonal box = (0 0 0) to (4.776718 4.776718 4.776718) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.776718 4.776718 4.776718) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXuNbLnP/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.298 | 6.298 | 6.298 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.776718 0 4.776718 0 4.776718 -1.2940983 -121296.88 -121296.88 -121296.88 -121296.88 -121296.88 -1.2648339e-11 -1.5912426e-11 -9.7922621e-12 Loop time of 6.525e-06 on 1 procs for 0 steps with 2 atoms 183.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.525e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.647049163154455 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.679718 4.679718 4.679718 Created orthogonal box = (0 0 0) to (4.679718 4.679718 4.679718) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.679718 4.679718 4.679718) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXsWYLRN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.679718 0 4.679718 0 4.679718 -1.764474 -110329.15 -110329.15 -110329.15 -110329.15 -110329.15 3.1675568e-11 2.1695594e-12 3.0373832e-11 Loop time of 6.836e-06 on 1 procs for 0 steps with 2 atoms 117.0% 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 | | 6.836e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.88223700901196 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.595335 4.595335 4.595335 Created orthogonal box = (0 0 0) to (4.595335 4.595335 4.595335) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.595335 4.595335 4.595335) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfd3rOK/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.595335 0 4.595335 0 4.595335 -2.1266674 -103444.24 -103444.24 -103444.24 -103444.24 -103444.24 8.4777537e-12 8.4777537e-12 -1.351858e-11 Loop time of 6.706e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.706e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.06333370863816 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.520663 4.520663 4.520663 Created orthogonal box = (0 0 0) to (4.520663 4.520663 4.520663) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.520663 4.520663 4.520663) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX6TQV0L/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.520663 0 4.520663 0 4.520663 -2.4221882 -100426.16 -100426.16 -100426.16 -100426.16 -100426.16 2.8880549e-12 -4.5246194e-11 -2.0938398e-11 Loop time of 6.365e-06 on 1 procs for 0 steps with 2 atoms 188.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.365e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.21109409416987 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.453696 4.453696 4.453696 Created orthogonal box = (0 0 0) to (4.453696 4.453696 4.453696) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.453696 4.453696 4.453696) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnvyWDO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.453696 0 4.453696 0 4.453696 -2.674225 -99402.39 -99402.39 -99402.39 -99402.39 -99402.39 -2.516917e-11 -3.3223304e-11 -1.031936e-11 Loop time of 6.876e-06 on 1 procs for 0 steps with 2 atoms 174.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.876e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.33711251053525 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.39299 4.39299 4.39299 Created orthogonal box = (0 0 0) to (4.39299 4.39299 4.39299) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.39299 4.39299 4.39299) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQiYHSK/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.39299 0 4.39299 0 4.39299 -2.8895537 -94086.24 -94086.24 -94086.24 -94086.24 -94086.24 -6.7665869e-11 -5.3941729e-11 -3.8205481e-11 Loop time of 6.364e-06 on 1 procs for 0 steps with 2 atoms 204.3% 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 | | 6.364e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.44477685114647 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.337475 4.337475 4.337475 Created orthogonal box = (0 0 0) to (4.337475 4.337475 4.337475) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.337475 4.337475 4.337475) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBS5T3M/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.337475 0 4.337475 0 4.337475 -3.0694315 -87415.025 -87415.025 -87415.025 -87415.025 -87415.025 4.0325782e-11 -2.6514795e-11 -2.5697383e-11 Loop time of 6.606e-06 on 1 procs for 0 steps with 2 atoms 136.2% 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 | | 6.606e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.53471573021436 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.286332 4.286332 4.286332 Created orthogonal box = (0 0 0) to (4.286332 4.286332 4.286332) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.286332 4.286332 4.286332) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXoOrKLO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.286332 0 4.286332 0 4.286332 -3.2203565 -82506.446 -82506.446 -82506.446 -82506.446 -82506.446 -4.1786394e-11 -6.6208847e-11 -5.4915227e-11 Loop time of 6.064e-06 on 1 procs for 0 steps with 2 atoms 181.4% 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 | | 6.064e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.61017823028132 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.238922 4.238922 4.238922 Created orthogonal box = (0 0 0) to (4.238922 4.238922 4.238922) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.238922 4.238922 4.238922) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvM9QcP/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.238922 0 4.238922 0 4.238922 -3.3511802 -79893.365 -79893.365 -79893.365 -79893.365 -79893.365 -8.4656892e-12 -2.707561e-11 -5.2764598e-11 Loop time of 6.274e-06 on 1 procs for 0 steps with 2 atoms 191.3% 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 | | 6.274e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.6755901214452 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.194739 4.194739 4.194739 Created orthogonal box = (0 0 0) to (4.194739 4.194739 4.194739) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.194739 4.194739 4.194739) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCbY5eN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.194739 0 4.194739 0 4.194739 -3.4670762 -77490.91 -77490.91 -77490.91 -77490.91 -77490.91 -9.0372651e-12 6.7177004e-11 7.3804332e-11 Loop time of 6.906e-06 on 1 procs for 0 steps with 2 atoms 173.8% 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 | | 6.906e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.73353809074517 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.153369 4.153369 4.153369 Created orthogonal box = (0 0 0) to (4.153369 4.153369 4.153369) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.153369 4.153369 4.153369) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCY4zOK/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.153369 0 4.153369 0 4.153369 -3.5692819 -73581.265 -73581.265 -73581.265 -73581.265 -73581.265 -4.9032737e-11 5.586008e-12 -1.8620027e-12 Loop time of 6.846e-06 on 1 procs for 0 steps with 2 atoms 175.3% 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 | | 6.846e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.78464096348594 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.114477 4.114477 4.114477 Created orthogonal box = (0 0 0) to (4.114477 4.114477 4.114477) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.114477 4.114477 4.114477) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXqajQDO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.114477 0 4.114477 0 4.114477 -3.6573794 -67556.615 -67556.615 -67556.615 -67556.615 -67556.615 -3.0944146e-11 -4.1498274e-11 -9.5765248e-12 Loop time of 6.966e-06 on 1 procs for 0 steps with 2 atoms 114.8% 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 | | 6.966e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.82868969222883 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.077782 4.077782 4.077782 Created orthogonal box = (0 0 0) to (4.077782 4.077782 4.077782) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.077782 4.077782 4.077782) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXq7ESnO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.077782 0 4.077782 0 4.077782 -3.7308359 -59448.887 -59448.887 -59448.887 -59448.887 -59448.887 9.181563e-12 -1.2460693e-11 -1.2460693e-11 Loop time of 6.766e-06 on 1 procs for 0 steps with 2 atoms 118.2% 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 | | 6.766e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.86541793921366 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.043049 4.043049 4.043049 Created orthogonal box = (0 0 0) to (4.043049 4.043049 4.043049) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.043049 4.043049 4.043049) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXooHbZO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.615 | 6.615 | 6.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.043049 0 4.043049 0 4.043049 -3.7894525 -49475.972 -49475.972 -49475.972 -49475.972 -49475.972 -6.0895074e-11 -1.076598e-11 2.2877707e-11 Loop time of 6.545e-06 on 1 procs for 0 steps with 2 atoms 183.3% 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 | | 6.545e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.89472625067003 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.010079 4.010079 4.010079 Created orthogonal box = (0 0 0) to (4.010079 4.010079 4.010079) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.010079 4.010079 4.010079) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXiYXWZO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.010079 0 4.010079 0 4.010079 -3.8333499 -37845.752 -37845.752 -37845.752 -37845.752 -37845.752 4.4867571e-11 -6.1719848e-11 -8.7924923e-11 Loop time of 6.485e-06 on 1 procs for 0 steps with 2 atoms 123.4% 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 | | 6.485e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.91667497347243 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.978701 3.978701 3.978701 Created orthogonal box = (0 0 0) to (3.978701 3.978701 3.978701) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.978701 3.978701 3.978701) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCMNpKM/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.978701 0 3.978701 0 3.978701 -3.8628484 -24706.787 -24706.787 -24706.787 -24706.787 -24706.787 -4.4437148e-11 -1.5797913e-10 -1.2973705e-10 Loop time of 6.585e-06 on 1 procs for 0 steps with 2 atoms 182.2% 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 | | 6.585e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.93142421219055 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.948769 3.948769 3.948769 Created orthogonal box = (0 0 0) to (3.948769 3.948769 3.948769) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.948769 3.948769 3.948769) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXiq0EcM/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.948769 0 3.948769 0 3.948769 -3.8783638 -10155.373 -10155.373 -10155.373 -10155.373 -10155.373 2.0267574e-11 8.9014824e-11 7.6014688e-11 Loop time of 6.756e-06 on 1 procs for 0 steps with 2 atoms 133.2% 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 | | 6.756e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.93918189073114 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.920156 3.920156 3.920156 Created orthogonal box = (0 0 0) to (3.920156 3.920156 3.920156) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.920156 3.920156 3.920156) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXbEQszL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.920156 0 3.920156 0 3.920156 -3.880348 5747.1264 5747.1264 5747.1264 5747.1264 5747.1264 2.5835602e-11 1.1072401e-11 -1.3286881e-11 Loop time of 6.425e-06 on 1 procs for 0 steps with 2 atoms 124.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.425e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.9401739975393 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.89275 3.89275 3.89275 Created orthogonal box = (0 0 0) to (3.89275 3.89275 3.89275) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.89275 3.89275 3.89275) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXETtlpP/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.89275 0 3.89275 0 3.89275 -3.8692545 22962.075 22962.075 22962.075 22962.075 22962.075 -9.800188e-12 1.6961864e-12 7.7270713e-12 Loop time of 6.616e-06 on 1 procs for 0 steps with 2 atoms 136.0% 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 | | 6.616e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.93462723783261 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.865044 3.865044 3.865044 Created orthogonal box = (0 0 0) to (3.865044 3.865044 3.865044) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.865044 3.865044 3.865044) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfwPgBO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.865044 0 3.865044 0 3.865044 -3.8438661 42511.845 42511.845 42511.845 42511.845 42511.845 -3.6969068e-11 1.809944e-11 5.7764169e-12 Loop time of 6.695e-06 on 1 procs for 0 steps with 2 atoms 119.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.695e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 50 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.92193303456617 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.836492 3.836492 3.836492 Created orthogonal box = (0 0 0) to (3.836492 3.836492 3.836492) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.836492 3.836492 3.836492) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAAEJZM/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.836492 0 3.836492 0 3.836492 -3.8013972 65120.181 65120.181 65120.181 65120.181 65120.181 2.3625389e-11 -8.268886e-12 -2.0869093e-11 Loop time of 6.565e-06 on 1 procs for 0 steps with 2 atoms 121.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.565e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 50 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.9006985814119 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.807042 3.807042 3.807042 Created orthogonal box = (0 0 0) to (3.807042 3.807042 3.807042) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.807042 3.807042 3.807042) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2lKNyO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.807042 0 3.807042 0 3.807042 -3.7386349 91301.564 91301.564 91301.564 91301.564 91301.564 7.4145606e-11 7.6563397e-12 1.0880062e-11 Loop time of 6.425e-06 on 1 procs for 0 steps with 2 atoms 124.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.425e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 50 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.86931745029422 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.776635 3.776635 3.776635 Created orthogonal box = (0 0 0) to (3.776635 3.776635 3.776635) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.776635 3.776635 3.776635) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXry4UeO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.776635 0 3.776635 0 3.776635 -3.6517357 121676.62 121676.62 121676.62 121676.62 121676.62 -2.7243286e-11 6.4393222e-11 7.9253197e-11 Loop time of 6.766e-06 on 1 procs for 0 steps with 2 atoms 118.2% 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 | | 6.766e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 50 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.82586785366503 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.745208 3.745208 3.745208 Created orthogonal box = (0 0 0) to (3.745208 3.745208 3.745208) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.745208 3.745208 3.745208) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhsfn0K/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.745208 0 3.745208 0 3.745208 -3.5360925 156990.22 156990.22 156990.22 156990.22 156990.22 6.9413928e-11 4.2325566e-11 5.2483702e-11 Loop time of 6.886e-06 on 1 procs for 0 steps with 2 atoms 130.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.886e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 50 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.76804623043577 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.712688 3.712688 3.712688 Created orthogonal box = (0 0 0) to (3.712688 3.712688 3.712688) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.712688 3.712688 3.712688) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaq9tRL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.712688 0 3.712688 0 3.712688 -3.3861397 198149.55 198149.55 198149.55 198149.55 198149.55 -1.7379018e-11 1.2599788e-11 -8.2550335e-12 Loop time of 7.157e-06 on 1 procs for 0 steps with 2 atoms 181.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.157e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.69306985622237 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.678997 3.678997 3.678997 Created orthogonal box = (0 0 0) to (3.678997 3.678997 3.678997) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.678997 3.678997 3.678997) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpJ7f8L/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.678997 0 3.678997 0 3.678997 -3.1951509 246254.74 246254.74 246254.74 246254.74 246254.74 2.1321398e-11 9.3769499e-12 9.3769499e-12 Loop time of 9.502e-06 on 1 procs for 0 steps with 2 atoms 200.0% 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 | | 9.502e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.59757542874271 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.644049 3.644049 3.644049 Created orthogonal box = (0 0 0) to (3.644049 3.644049 3.644049) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.644049 3.644049 3.644049) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXlqSETN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.644049 0 3.644049 0 3.644049 -2.9549543 302649.67 302649.67 302649.67 302649.67 302649.67 1.2061666e-11 -2.6650537e-11 -1.9298665e-11 Loop time of 6.475e-06 on 1 procs for 0 steps with 2 atoms 123.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.475e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.4774771327747 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.607745 3.607745 3.607745 Created orthogonal box = (0 0 0) to (3.607745 3.607745 3.607745) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.607745 3.607745 3.607745) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXxnYayL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.607745 0 3.607745 0 3.607745 -2.6555433 368994.79 368994.79 368994.79 368994.79 368994.79 1.8703384e-11 -2.9357211e-11 -2.367517e-11 Loop time of 6.344e-06 on 1 procs for 0 steps with 2 atoms 126.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.344e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.32777162834178 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.569976 3.569976 3.569976 Created orthogonal box = (0 0 0) to (3.569976 3.569976 3.569976) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.569976 3.569976 3.569976) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXqjgUXL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.569976 0 3.569976 0 3.569976 -2.2846336 447345.54 447345.54 447345.54 447345.54 447345.54 -5.0823907e-11 -3.4697091e-11 -3.8606622e-11 Loop time of 6.525e-06 on 1 procs for 0 steps with 2 atoms 107.3% 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 | | 6.525e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.1423167914388 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.530618 3.530618 3.530618 Created orthogonal box = (0 0 0) to (3.530618 3.530618 3.530618) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.530618 3.530618 3.530618) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFADy1N/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 6.995 | 6.995 | 6.995 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.530618 0 3.530618 0 3.530618 -1.8270246 540274.53 540274.53 540274.53 540274.53 540274.53 -1.1114786e-11 3.0313052e-11 5.2542623e-11 Loop time of 6.275e-06 on 1 procs for 0 steps with 2 atoms 127.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.275e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.91351231141284 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.489532 3.489532 3.489532 Created orthogonal box = (0 0 0) to (3.489532 3.489532 3.489532) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.489532 3.489532 3.489532) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPSZqgL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.789 | 7.789 | 7.789 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.489532 0 3.489532 0 3.489532 -1.2638122 651019.73 651019.73 651019.73 651019.73 651019.73 -5.9653221e-11 -6.0699768e-11 -1.0465477e-11 Loop time of 6.676e-06 on 1 procs for 0 steps with 2 atoms 179.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.676e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.63190610431734 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.446561 3.446561 3.446561 Created orthogonal box = (0 0 0) to (3.446561 3.446561 3.446561) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.446561 3.446561 3.446561) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMOeY9N/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.789 | 7.789 | 7.789 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.446561 0 3.446561 0 3.446561 -0.57132073 783710.45 783710.45 783710.45 783710.45 783710.45 -4.1274924e-11 -6.7886388e-11 -3.1499284e-11 Loop time of 6.465e-06 on 1 procs for 0 steps with 2 atoms 123.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.465e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.285660362966564 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.40152 3.40152 3.40152 Created orthogonal box = (0 0 0) to (3.40152 3.40152 3.40152) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.40152 3.40152 3.40152) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXoUApAM/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.789 | 7.789 | 7.789 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.40152 0 3.40152 0 3.40152 0.28046204 943651.77 943651.77 943651.77 943651.77 943651.77 3.3614641e-11 -9.0392312e-12 -1.4858236e-10 Loop time of 6.505e-06 on 1 procs for 0 steps with 2 atoms 184.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.505e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.140231017997635 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.354203 3.354203 3.354203 Created orthogonal box = (0 0 0) to (3.354203 3.354203 3.354203) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.354203 3.354203 3.354203) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX6VzQOL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.789 | 7.789 | 7.789 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.354203 0 3.354203 0 3.354203 1.3296743 1137737.1 1137737.1 1137737.1 1137737.1 1137737.1 -4.5957582e-11 2.3567991e-12 7.3060772e-11 Loop time of 9.432e-06 on 1 procs for 0 steps with 2 atoms 265.1% 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 | | 9.432e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.664837133325015 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.304365 3.304365 3.304365 Created orthogonal box = (0 0 0) to (3.304365 3.304365 3.304365) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.304365 3.304365 3.304365) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDqaxML/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.789 | 7.789 | 7.789 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.304365 0 3.304365 0 3.304365 2.6255541 1375063.9 1375063.9 1375063.9 1375063.9 1375063.9 5.7004389e-11 3.9440874e-11 7.7649221e-11 Loop time of 7.898e-06 on 1 procs for 0 steps with 2 atoms 215.2% 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 | | 7.898e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.31277702768156 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.251724 3.251724 3.251724 Created orthogonal box = (0 0 0) to (3.251724 3.251724 3.251724) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.251724 3.251724 3.251724) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXg8q7hN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.789 | 7.789 | 7.789 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.251724 0 3.251724 0 3.251724 4.2321018 1667747.6 1667747.6 1667747.6 1667747.6 1667747.6 -8.0835026e-12 -3.7507452e-11 -2.1340447e-10 Loop time of 1.2068e-05 on 1 procs for 0 steps with 2 atoms 215.4% 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 | | 1.207e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.11605088768013 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.195946 3.195946 3.195946 Created orthogonal box = (0 0 0) to (3.195946 3.195946 3.195946) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.195946 3.195946 3.195946) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDFW7ZO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.794 | 7.794 | 7.794 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.195946 0 3.195946 0 3.195946 6.2337051 2032262.4 2032262.4 2032262.4 2032262.4 2032262.4 -4.7679352e-11 -6.811336e-11 2.7245344e-12 Loop time of 8.199e-06 on 1 procs for 0 steps with 2 atoms 195.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.199e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.11685254707416 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.136631 3.136631 3.136631 Created orthogonal box = (0 0 0) to (3.136631 3.136631 3.136631) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.136631 3.136631 3.136631) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXVX20RL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 8.902 | 8.902 | 8.902 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.136631 0 3.136631 0 3.136631 8.7434273 2492942.6 2492942.6 2492942.6 2492942.6 2492942.6 1.9785277e-10 -2.7578145e-10 -2.0448399e-10 Loop time of 9.141e-06 on 1 procs for 0 steps with 2 atoms 240.7% 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 | | 9.141e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.37171363305638 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.073302 3.073302 3.073302 Created orthogonal box = (0 0 0) to (3.073302 3.073302 3.073302) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.073302 3.073302 3.073302) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXWGdX8N/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 10.74 | 10.74 | 10.74 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.073302 0 3.073302 0 3.073302 11.886809 3035451.1 3035451.1 3035451.1 3035451.1 3035451.1 -3.8622593e-10 7.7355821e-10 5.4817002e-10 Loop time of 1.0564e-05 on 1 procs for 0 steps with 2 atoms 227.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.056e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.9434045843196 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.005375 3.005375 3.005375 Created orthogonal box = (0 0 0) to (3.005375 3.005375 3.005375) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.005375 3.005375 3.005375) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQyn2HN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 10.74 | 10.74 | 10.74 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.005375 0 3.005375 0 3.005375 15.863447 3770618.3 3770618.3 3770618.3 3770618.3 3770618.3 8.8732765e-11 -1.5080485e-10 5.1353449e-10 Loop time of 6.696e-06 on 1 procs for 0 steps with 2 atoms 253.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.696e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 7.9317235048748 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.93213 2.93213 2.93213 Created orthogonal box = (0 0 0) to (2.93213 2.93213 2.93213) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.93213 2.93213 2.93213) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX55vx9M/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 10.74 | 10.74 | 10.74 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.93213 0 2.93213 0 2.93213 21.010891 4796501.6 4796501.6 4796501.6 4796501.6 4796501.6 9.4444515e-11 4.4513433e-10 5.3977825e-10 Loop time of 1.1135e-05 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.114e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.5054452717168 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.852663 2.852663 2.852663 Created orthogonal box = (0 0 0) to (2.852663 2.852663 2.852663) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.852663 2.852663 2.852663) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXTC5pvN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 11.12 | 11.12 | 11.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.852663 0 2.852663 0 2.852663 27.817485 6205305.7 6205305.7 6205305.7 6205305.7 6205305.7 1.2321931e-10 1.3337288e-09 1.1272858e-09 Loop time of 1.1697e-05 on 1 procs for 0 steps with 2 atoms 196.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.17e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 13.9087422650372 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.765818 2.765818 2.765818 Created orthogonal box = (0 0 0) to (2.765818 2.765818 2.765818) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.765818 2.765818 2.765818) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQ1GqPL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 12.57 | 12.57 | 12.57 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 2 0 2.765818 0 2.765818 0 2.765818 36.970505 8159311.3 8159311.3 8159311.3 8159311.3 8159311.3 -2.0318328e-09 1.7287806e-09 9.691664e-10 Loop time of 1.0775e-05 on 1 procs for 0 steps with 2 atoms 120.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.077e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 18.4852526210422 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.670084 2.670084 2.670084 Created orthogonal box = (0 0 0) to (2.670084 2.670084 2.670084) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.670084 2.670084 2.670084) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1ncYCN/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 17.19 | 17.19 | 17.19 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.670084 0 2.670084 0 2.670084 49.528789 10973334 10973334 10973334 10973334 10973334 4.0698368e-09 -2.5808606e-10 3.8218755e-09 Loop time of 9.232e-06 on 1 procs for 0 steps with 2 atoms 195.0% 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 | | 9.232e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 24.7643946347591 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.563431 2.563431 2.563431 Created orthogonal box = (0 0 0) to (2.563431 2.563431 2.563431) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.563431 2.563431 2.563431) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXR83G3M/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 23.58 | 23.58 | 23.58 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.563431 0 2.563431 0 2.563431 67.018866 14965711 14965711 14965711 14965711 14965711 3.5154238e-09 1.9599011e-08 1.8826443e-08 Loop time of 6.435e-06 on 1 procs for 0 steps with 2 atoms 124.3% 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 | | 6.435e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 33.5094330789963 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.443044 2.443044 2.443044 Created orthogonal box = (0 0 0) to (2.443044 2.443044 2.443044) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.443044 2.443044 2.443044) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQk7XwO/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 23.96 | 23.96 | 23.96 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.443044 0 2.443044 0 2.443044 92.595616 21872816 21872816 21872816 21872816 21872816 4.96862e-09 1.5196589e-09 -5.1278088e-10 Loop time of 6.314e-06 on 1 procs for 0 steps with 2 atoms 190.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.314e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 46.2978079278633 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.304855 2.304855 2.304855 Created orthogonal box = (0 0 0) to (2.304855 2.304855 2.304855) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.304855 2.304855 2.304855) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXYrv61L/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 28.47 | 28.47 | 28.47 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.304855 0 2.304855 0 2.304855 132.75532 34389701 34389701 34389701 34389701 34389701 5.5784301e-09 -8.2295055e-09 5.2253289e-10 Loop time of 6.515e-06 on 1 procs for 0 steps with 2 atoms 199.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.515e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 66.377661969374 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.142671 2.142671 2.142671 Created orthogonal box = (0 0 0) to (2.142671 2.142671 2.142671) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.142671 2.142671 2.142671) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMIs3QL/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 38.59 | 38.59 | 38.59 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.142671 0 2.142671 0 2.142671 200.73446 59029164 59029164 59029164 59029164 59029164 2.7526081e-09 -2.9415337e-08 -2.7533635e-08 Loop time of 6.595e-06 on 1 procs for 0 steps with 2 atoms 182.0% 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 | | 6.595e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 100.367230010369 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.94637 1.94637 1.94637 Created orthogonal box = (0 0 0) to (1.94637 1.94637 1.94637) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.94637 1.94637 1.94637) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX92a49O/CdZnTe_v2.bop.table with DATE: 2013-12-13 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 = 6.4465 ghost atom cutoff = 14.1 binsize = 3.22325, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 71.14 | 71.14 | 71.14 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.94637 0 1.94637 0 1.94637 329.42563 1.1713866e+08 1.1713866e+08 1.1713866e+08 1.1713866e+08 1.1713866e+08 -4.9914588e-08 2.3043102e-07 1.8262734e-07 Loop time of 7.086e-06 on 1 procs for 0 steps with 2 atoms 183.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.086e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 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: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612 Ave neighs/atom = 306 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 164.71281527798 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: 0:00:15