LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 16.3304 16.3304 16.3304 Created orthogonal box = (0 0 0) to (16.3304 16.3304 16.3304) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (16.3304 16.3304 16.3304) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAZoCzi/ffield_KIM.eim with DATE: 2010-08-31 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_259779394709_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 16.3304 0 16.3304 0 16.3304 0 0 0 0 0 0 0 0 0 Loop time of 1.963e-06 on 1 procs for 0 steps with 8 atoms 203.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.963e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 2 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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 15.236196 15.236196 15.236196 Created orthogonal box = (0 0 0) to (15.236196 15.236196 15.236196) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (15.236196 15.236196 15.236196) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXSyzWEl/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 15.236196 0 15.236196 0 15.236196 0 0 0 0 0 0 0 0 0 Loop time of 9.82e-07 on 1 procs for 0 steps with 8 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 2 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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 14.558052 14.558052 14.558052 Created orthogonal box = (0 0 0) to (14.558052 14.558052 14.558052) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (14.558052 14.558052 14.558052) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkZ66Al/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 14.558052 0 14.558052 0 14.558052 -0.067121698 -532.88966 -532.88966 -532.88966 -532.88966 -532.88966 -7.2064404e-13 -6.9181828e-13 -7.4946981e-13 Loop time of 1.483e-06 on 1 procs for 0 steps with 8 atoms 202.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.483e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00839021225171143 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 14.065345 14.065345 14.065345 Created orthogonal box = (0 0 0) to (14.065345 14.065345 14.065345) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (14.065345 14.065345 14.065345) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLp1sji/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.309 | 3.309 | 3.309 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 14.065345 0 14.065345 0 14.065345 -0.24309583 -1441.2937 -1441.2937 -1441.2937 -1441.2937 -1441.2937 0 0 0 Loop time of 1.292e-06 on 1 procs for 0 steps with 8 atoms 77.4% 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 | | 1.292e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0303869783617124 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 13.678136 13.678136 13.678136 Created orthogonal box = (0 0 0) to (13.678136 13.678136 13.678136) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (13.678136 13.678136 13.678136) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMBWZ6j/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.309 | 3.309 | 3.309 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 13.678136 0 13.678136 0 13.678136 -0.51766614 -2550.7729 -2550.7729 -2550.7729 -2550.7729 -2550.7729 -4.1705284e-13 -4.1705284e-13 -4.1705284e-13 Loop time of 9.82e-07 on 1 procs for 0 steps with 8 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0647082670903776 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 13.35912 13.35912 13.35912 Created orthogonal box = (0 0 0) to (13.35912 13.35912 13.35912) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (13.35912 13.35912 13.35912) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCqklel/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.309 | 3.309 | 3.309 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 13.35912 0 13.35912 0 13.35912 -0.85140944 -3567.0447 -3567.0447 -3567.0447 -3567.0447 -3567.0447 -2.8351147e-12 -2.8351147e-12 -2.8351147e-12 Loop time of 2.465e-06 on 1 procs for 0 steps with 8 atoms 121.7% 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 | | 2.465e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.106426180568253 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 13.087836 13.087836 13.087836 Created orthogonal box = (0 0 0) to (13.087836 13.087836 13.087836) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (13.087836 13.087836 13.087836) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgtDCOh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.309 | 3.309 | 3.309 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 13.087836 0 13.087836 0 13.087836 -1.2028977 -4320.4441 -4320.4441 -4320.4441 -4320.4441 -4320.4441 1.904269e-12 3.1737817e-13 3.1737817e-13 Loop time of 9.92e-07 on 1 procs for 0 steps with 8 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.150362211573494 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 12.851842 12.851842 12.851842 Created orthogonal box = (0 0 0) to (12.851842 12.851842 12.851842) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (12.851842 12.851842 12.851842) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXSVvs0k/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.309 | 3.309 | 3.309 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.851842 0 12.851842 0 12.851842 -1.5420853 -4768.1916 -4768.1916 -4768.1916 -4768.1916 -4768.1916 0 -3.351849e-13 -3.351849e-13 Loop time of 9.61e-07 on 1 procs for 0 steps with 8 atoms 104.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.192760658772216 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 12.643005 12.643005 12.643005 Created orthogonal box = (0 0 0) to (12.643005 12.643005 12.643005) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (12.643005 12.643005 12.643005) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFp4lWj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.643005 0 12.643005 0 12.643005 -1.8517777 -4942.709 -4942.709 -4942.709 -4942.709 -4942.709 0 0 0 Loop time of 1.704e-06 on 1 procs for 0 steps with 8 atoms 293.4% 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 | | 1.704e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.23147221353852 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 12.455714 12.455714 12.455714 Created orthogonal box = (0 0 0) to (12.455714 12.455714 12.455714) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (12.455714 12.455714 12.455714) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXz7FWWi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.455714 0 12.455714 0 12.455714 -2.1245841 -4905.4714 -4905.4714 -4905.4714 -4905.4714 -4905.4714 0 0 0 Loop time of 9.52e-07 on 1 procs for 0 steps with 8 atoms 105.0% 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 | | 9.52e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.265573008500371 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 12.285936 12.285936 12.285936 Created orthogonal box = (0 0 0) to (12.285936 12.285936 12.285936) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (12.285936 12.285936 12.285936) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXj3zVuj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.285936 0 12.285936 0 12.285936 -2.3593008 -4719.7406 -4719.7406 -4719.7406 -4719.7406 -4719.7406 0 0 0 Loop time of 1.222e-06 on 1 procs for 0 steps with 8 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.29491260022693 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 12.130675 12.130675 12.130675 Created orthogonal box = (0 0 0) to (12.130675 12.130675 12.130675) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (12.130675 12.130675 12.130675) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhzdtzk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.130675 0 12.130675 0 12.130675 -2.558092 -4438.5001 -4438.5001 -4438.5001 -4438.5001 -4438.5001 -9.9647334e-13 -7.9717867e-13 -7.9717867e-13 Loop time of 2.795e-06 on 1 procs for 0 steps with 8 atoms 178.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.795e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.319761501080608 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.987642 11.987642 11.987642 Created orthogonal box = (0 0 0) to (11.987642 11.987642 11.987642) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.987642 11.987642 11.987642) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXdAdTDj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.987642 0 11.987642 0 11.987642 -2.7246391 -4101.2651 -4101.2651 -4101.2651 -4101.2651 -4101.2651 1.0325695e-12 0 0 Loop time of 1.062e-06 on 1 procs for 0 steps with 8 atoms 94.2% 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 | | 1.062e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.340579888318592 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.855051 11.855051 11.855051 Created orthogonal box = (0 0 0) to (11.855051 11.855051 11.855051) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.855051 11.855051 11.855051) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1tTIsl/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.855051 0 11.855051 0 11.855051 -2.8630468 -3735.1001 -3735.1001 -3735.1001 -3735.1001 -3735.1001 3.4163337e-12 3.4163337e-12 3.4163337e-12 Loop time of 1.703e-06 on 1 procs for 0 steps with 8 atoms 176.2% 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 | | 1.703e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.357880852937479 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.731481 11.731481 11.731481 Created orthogonal box = (0 0 0) to (11.731481 11.731481 11.731481) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.731481 11.731481 11.731481) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhkAewj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.731481 0 11.731481 0 11.731481 -2.977269 -3357.1152 -3357.1152 -3357.1152 -3357.1152 -3357.1152 1.9830541e-12 9.9152706e-13 9.9152706e-13 Loop time of 1.152e-06 on 1 procs for 0 steps with 8 atoms 173.6% 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 | | 1.152e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.372158623479631 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.615781 11.615781 11.615781 Created orthogonal box = (0 0 0) to (11.615781 11.615781 11.615781) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.615781 11.615781 11.615781) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLnjUIi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.615781 0 11.615781 0 11.615781 -3.0708469 -2977.1134 -2977.1134 -2977.1134 -2977.1134 -2977.1134 -3.1778498e-12 -9.079571e-13 -9.079571e-13 Loop time of 1.163e-06 on 1 procs for 0 steps with 8 atoms 172.0% 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 | | 1.163e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.383855857737567 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.50701 11.50701 11.50701 Created orthogonal box = (0 0 0) to (11.50701 11.50701 11.50701) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.50701 11.50701 11.50701) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDNb8Xk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.50701 0 11.50701 0 11.50701 -3.1468185 -2599.8829 -2599.8829 -2599.8829 -2599.8829 -2599.8829 -2.3348722e-13 1.1674361e-12 1.1674361e-12 Loop time of 1.913e-06 on 1 procs for 0 steps with 8 atoms 156.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.913e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.393352310179097 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.404383 11.404383 11.404383 Created orthogonal box = (0 0 0) to (11.404383 11.404383 11.404383) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.404383 11.404383 11.404383) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFbSHTh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.404383 0 11.404383 0 11.404383 -3.2077301 -2226.9295 -2226.9295 -2226.9295 -2226.9295 -2226.9295 -1.5590088e-12 -1.6789325e-12 -1.6789325e-12 Loop time of 1.683e-06 on 1 procs for 0 steps with 8 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.683e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.40096626236445 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.307245 11.307245 11.307245 Created orthogonal box = (0 0 0) to (11.307245 11.307245 11.307245) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.307245 11.307245 11.307245) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXTUgJ2k/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.307245 0 11.307245 0 11.307245 -3.2556787 -1857.7746 -1857.7746 -1857.7746 -1857.7746 -1857.7746 1.2919315e-12 1.1073698e-12 1.1073698e-12 Loop time of 1.303e-06 on 1 procs for 0 steps with 8 atoms 230.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.303e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.406959834585969 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.215036 11.215036 11.215036 Created orthogonal box = (0 0 0) to (11.215036 11.215036 11.215036) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.215036 11.215036 11.215036) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhaWqrj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.215036 0 11.215036 0 11.215036 -3.2923805 -1490.7957 -1490.7957 -1490.7957 -1490.7957 -1490.7957 -1.1979596e-12 -1.2610101e-12 -1.2610101e-12 Loop time of 1.683e-06 on 1 procs for 0 steps with 8 atoms 297.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.683e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.411547563789142 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.127282 11.127282 11.127282 Created orthogonal box = (0 0 0) to (11.127282 11.127282 11.127282) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.127282 11.127282 11.127282) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXulnyHh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.127282 0 11.127282 0 11.127282 -3.3192302 -1123.8434 -1123.8434 -1123.8434 -1123.8434 -1123.8434 1.2910804e-12 1.3556345e-12 1.3556345e-12 Loop time of 1.042e-06 on 1 procs for 0 steps with 8 atoms 191.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.414903775580521 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 11.043571 11.043571 11.043571 Created orthogonal box = (0 0 0) to (11.043571 11.043571 11.043571) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (11.043571 11.043571 11.043571) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0iwQsh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.043571 0 11.043571 0 11.043571 -3.337363 -754.57149 -754.57149 -754.57149 -754.57149 -754.57149 0 0 0 Loop time of 1.022e-06 on 1 procs for 0 steps with 8 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.417170378559704 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.963548 10.963548 10.963548 Created orthogonal box = (0 0 0) to (10.963548 10.963548 10.963548) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.963548 10.963548 10.963548) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgTXcLh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.963548 0 10.963548 0 10.963548 -3.3477029 -380.68341 -380.68341 -380.68341 -380.68341 -380.68341 3.3576105e-12 3.3744829e-12 3.4082277e-12 Loop time of 1.623e-06 on 1 procs for 0 steps with 8 atoms 308.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.623e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.418462863225074 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.8869 10.8869 10.8869 Created orthogonal box = (0 0 0) to (10.8869 10.8869 10.8869) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.8869 10.8869 10.8869) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXHlgwYi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.8869 0 10.8869 0 10.8869 -3.3510055 -0.028241143 -0.028241143 -0.028241143 -0.028241143 -0.028241143 -2.5380506e-12 -2.5380516e-12 -2.5380516e-12 Loop time of 1.022e-06 on 1 procs for 0 steps with 8 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.418875682146986 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.809413 10.809413 10.809413 Created orthogonal box = (0 0 0) to (10.809413 10.809413 10.809413) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.809413 10.809413 10.809413) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkPNfKi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.809413 0 10.809413 0 10.809413 -3.3475461 410.91241 410.91241 410.91241 410.91241 410.91241 0 0 0 Loop time of 1.092e-06 on 1 procs for 0 steps with 8 atoms 91.6% 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 | | 1.092e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.418443262130739 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.729563 10.729563 10.729563 Created orthogonal box = (0 0 0) to (10.729563 10.729563 10.729563) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.729563 10.729563 10.729563) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJkZYKh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.729563 0 10.729563 0 10.729563 -3.3365328 866.16054 866.16054 866.16054 866.16054 866.16054 -1.7280477e-12 -1.6200447e-12 -1.6200447e-12 Loop time of 1.142e-06 on 1 procs for 0 steps with 8 atoms 437.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.417066606088111 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.6472 10.6472 10.6472 Created orthogonal box = (0 0 0) to (10.6472 10.6472 10.6472) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.6472 10.6472 10.6472) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX05Tv9j/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.6472 0 10.6472 0 10.6472 -3.3168666 1374.6391 1374.6391 1374.6391 1374.6391 1374.6391 -1.9158332e-12 -1.9158332e-12 -1.9158332e-12 Loop time of 1.002e-06 on 1 procs for 0 steps with 8 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.414608328763251 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.562162 10.562162 10.562162 Created orthogonal box = (0 0 0) to (10.562162 10.562162 10.562162) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.562162 10.562162 10.562162) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcUZEBh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.562162 0 10.562162 0 10.562162 -3.2872156 1947.1674 1947.1674 1947.1674 1947.1674 1947.1674 0 0 0 Loop time of 9.92e-07 on 1 procs for 0 steps with 8 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.410901947511341 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.474267 10.474267 10.474267 Created orthogonal box = (0 0 0) to (10.474267 10.474267 10.474267) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.474267 10.474267 10.474267) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXp09fyh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.474267 0 10.474267 0 10.474267 -3.2459581 2596.9205 2596.9205 2596.9205 2596.9205 2596.9205 -3.0958482e-12 -3.018452e-12 -3.018452e-12 Loop time of 9.82e-07 on 1 procs for 0 steps with 8 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.405744759973723 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.383319 10.383319 10.383319 Created orthogonal box = (0 0 0) to (10.383319 10.383319 10.383319) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.383319 10.383319 10.383319) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXYnSwMh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.383319 0 10.383319 0 10.383319 -3.1911168 3339.9117 3339.9117 3339.9117 3339.9117 3339.9117 0 0 0 Loop time of 1.963e-06 on 1 procs for 0 steps with 8 atoms 152.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.963e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.398889601070124 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.289097 10.289097 10.289097 Created orthogonal box = (0 0 0) to (10.289097 10.289097 10.289097) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.289097 10.289097 10.289097) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgQPD1l/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.289097 0 10.289097 0 10.289097 -3.1202677 4195.7535 4195.7535 4195.7535 4195.7535 4195.7535 -3.9192236e-12 -4.2458256e-12 -4.2458256e-12 Loop time of 1.513e-06 on 1 procs for 0 steps with 8 atoms 198.3% 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 | | 1.513e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.390033467083224 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.191357 10.191357 10.191357 Created orthogonal box = (0 0 0) to (10.191357 10.191357 10.191357) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.191357 10.191357 10.191357) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXGXFNZl/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.191357 0 10.191357 0 10.191357 -3.0304311 5188.5418 5188.5418 5188.5418 5188.5418 5188.5418 0 0 0 Loop time of 9.72e-07 on 1 procs for 0 steps with 8 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.378803883985192 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 10.089825 10.089825 10.089825 Created orthogonal box = (0 0 0) to (10.089825 10.089825 10.089825) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (10.089825 10.089825 10.089825) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXh19MFj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.089825 0 10.089825 0 10.089825 -2.9179251 6348.1121 6348.1121 6348.1121 6348.1121 6348.1121 -5.8877397e-12 -5.1950645e-12 -5.1950645e-12 Loop time of 1.503e-06 on 1 procs for 0 steps with 8 atoms 133.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.503e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.36474063514216 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.984195 9.984195 9.984195 Created orthogonal box = (0 0 0) to (9.984195 9.984195 9.984195) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.984195 9.984195 9.984195) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIuRlSh/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.984195 0 9.984195 0 9.984195 -2.7781811 7711.662 7711.662 7711.662 7711.662 7711.662 0 0 0 Loop time of 1.022e-06 on 1 procs for 0 steps with 8 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.34727263301052 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.874124 9.874124 9.874124 Created orthogonal box = (0 0 0) to (9.874124 9.874124 9.874124) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.874124 9.874124 9.874124) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrIN2Gk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.874124 0 9.874124 0 9.874124 -2.605499 9325.9729 9325.9729 9325.9729 9325.9729 9325.9729 1.8476719e-12 4.4344126e-12 4.4344126e-12 Loop time of 7.61e-07 on 1 procs for 0 steps with 8 atoms 131.4% 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 | | 7.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.325687381237708 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.75922 9.75922 9.75922 Created orthogonal box = (0 0 0) to (9.75922 9.75922 9.75922) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.75922 9.75922 9.75922) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfCCp4l/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.75922 0 9.75922 0 9.75922 -2.3927117 11250.557 11250.557 11250.557 11250.557 11250.557 0 0 0 Loop time of 1.012e-06 on 1 procs for 0 steps with 8 atoms 197.6% 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 | | 1.012e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.299088967764426 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.63904 9.63904 9.63904 Created orthogonal box = (0 0 0) to (9.63904 9.63904 9.63904) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.63904 9.63904 9.63904) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1nr0wk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.31 | 3.31 | 3.31 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.63904 0 9.63904 0 9.63904 -2.1307517 13561.841 13561.841 13561.841 13561.841 13561.841 5.9585487e-12 5.5613121e-12 5.5613121e-12 Loop time of 7.82e-07 on 1 procs for 0 steps with 8 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 14 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.266343961584894 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.513076 9.513076 9.513076 Created orthogonal box = (0 0 0) to (9.513076 9.513076 9.513076) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.513076 9.513076 9.513076) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXz9MSqi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.513076 0 9.513076 0 9.513076 -1.8080419 16359.233 16359.233 16359.233 16359.233 16359.233 -1.6529042e-12 -4.9587125e-12 -4.9587125e-12 Loop time of 8.41e-07 on 1 procs for 0 steps with 8 atoms 118.9% 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 | | 8.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.226005231986595 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.380743 9.380743 9.380743 Created orthogonal box = (0 0 0) to (9.380743 9.380743 9.380743) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.380743 9.380743 9.380743) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnjjyDj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.380743 0 9.380743 0 9.380743 -1.4096606 19773.72 19773.72 19773.72 19773.72 19773.72 1.7238476e-12 1.7238476e-12 1.7238476e-12 Loop time of 8.41e-07 on 1 procs for 0 steps with 8 atoms 118.9% 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 | | 8.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.176207575723776 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.241362 9.241362 9.241362 Created orthogonal box = (0 0 0) to (9.241362 9.241362 9.241362) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.241362 9.241362 9.241362) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDLKIRj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.241362 0 9.241362 0 9.241362 -0.92744531 22345.372 22345.372 22345.372 22345.372 22345.372 1.1353446e-11 1.2621201e-11 1.2494425e-11 Loop time of 1.112e-06 on 1 procs for 0 steps with 8 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.11593066359967 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 9.094141 9.094141 9.094141 Created orthogonal box = (0 0 0) to (9.094141 9.094141 9.094141) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (9.094141 9.094141 9.094141) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaOxJYk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.094141 0 9.094141 0 9.094141 -0.36858394 25903.253 25903.253 25903.253 25903.253 25903.253 -5.9125598e-14 1.7737679e-13 5.1734898e-14 Loop time of 8.11e-07 on 1 procs for 0 steps with 8 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0460729921804974 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 8.938144 8.938144 8.938144 Created orthogonal box = (0 0 0) to (8.938144 8.938144 8.938144) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (8.938144 8.938144 8.938144) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXni99qj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.938144 0 8.938144 0 8.938144 0.28908034 29445.857 29445.857 29445.857 29445.857 29445.857 1.2268311e-11 1.2268311e-11 1.2065915e-11 Loop time of 8.21e-07 on 1 procs for 0 steps with 8 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0361350419724154 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 8.772258 8.772258 8.772258 Created orthogonal box = (0 0 0) to (8.772258 8.772258 8.772258) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (8.772258 8.772258 8.772258) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXK7N03l/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.772258 0 8.772258 0 8.772258 1.0464589 32646.878 32646.878 32646.878 32646.878 32646.878 3.0302903e-12 3.2937938e-12 2.667973e-12 Loop time of 8.11e-07 on 1 procs for 0 steps with 8 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.130807364758575 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 8.595145 8.595145 8.595145 Created orthogonal box = (0 0 0) to (8.595145 8.595145 8.595145) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (8.595145 8.595145 8.595145) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXKWDULi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.595145 0 8.595145 0 8.595145 1.8975918 35336.624 35336.624 35336.624 35336.624 35336.624 1.4566805e-11 1.5127067e-11 1.624759e-11 Loop time of 7.52e-07 on 1 procs for 0 steps with 8 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.237198973974557 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 8.405173 8.405173 8.405173 Created orthogonal box = (0 0 0) to (8.405173 8.405173 8.405173) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (8.405173 8.405173 8.405173) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFt4vVi/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.405173 0 8.405173 0 8.405173 2.8399554 38126.718 38126.718 38126.718 38126.718 38126.718 -2.5162854e-11 -2.7559317e-11 -2.6585754e-11 Loop time of 9.32e-07 on 1 procs for 0 steps with 8 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 | | 9.32e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.354994430008904 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 8.200329 8.200329 8.200329 Created orthogonal box = (0 0 0) to (8.200329 8.200329 8.200329) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (8.200329 8.200329 8.200329) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJpzDul/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.200329 0 8.200329 0 8.200329 3.9093618 43531.025 43531.025 43531.025 43531.025 43531.025 2.5805765e-12 -4.1934369e-12 -7.1772285e-12 Loop time of 1.152e-06 on 1 procs for 0 steps with 8 atoms 173.6% 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 | | 1.152e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.488670224478965 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 7.978084 7.978084 7.978084 Created orthogonal box = (0 0 0) to (7.978084 7.978084 7.978084) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (7.978084 7.978084 7.978084) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXxsjuii/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.978084 0 7.978084 0 7.978084 5.2545569 57258.755 57258.755 57258.755 57258.755 57258.755 -9.4577654e-12 -1.7164093e-11 -1.7339237e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 8 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.656819618145105 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 7.735205 7.735205 7.735205 Created orthogonal box = (0 0 0) to (7.735205 7.735205 7.735205) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (7.735205 7.735205 7.735205) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1Ge9Jj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.208 | 3.208 | 3.208 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.735205 0 7.735205 0 7.735205 7.1706801 82671.281 82671.281 82671.281 82671.281 82671.281 -6.5336223e-12 -1.9216536e-12 -1.2490749e-11 Loop time of 9.12e-07 on 1 procs for 0 steps with 8 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 35 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.896335007849345 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 7.467465 7.467465 7.467465 Created orthogonal box = (0 0 0) to (7.467465 7.467465 7.467465) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (7.467465 7.467465 7.467465) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXyUtJ4i/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.209 | 3.209 | 3.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.467465 0 7.467465 0 7.467465 10.192963 129289.38 129289.38 129289.38 129289.38 129289.38 1.5378129e-11 7.2618943e-12 1.3669448e-11 Loop time of 8.61e-07 on 1 procs for 0 steps with 8 atoms 116.1% 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 | | 8.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 35 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.27412039356391 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 7.169188 7.169188 7.169188 Created orthogonal box = (0 0 0) to (7.169188 7.169188 7.169188) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (7.169188 7.169188 7.169188) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXKobtIk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.209 | 3.209 | 3.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.169188 0 7.169188 0 7.169188 15.052744 200142.91 200142.91 200142.91 200142.91 200142.91 -1.1247774e-10 -9.0754575e-11 -1.2406344e-10 Loop time of 1.292e-06 on 1 procs for 0 steps with 8 atoms 387.0% 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 | | 1.292e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.88159302239939 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 6.8325 6.8325 6.8325 Created orthogonal box = (0 0 0) to (6.8325 6.8325 6.8325) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (6.8325 6.8325 6.8325) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXSNg1oj/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.209 | 3.209 | 3.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.8325 0 6.8325 0 6.8325 22.927479 322910.57 322910.57 322910.57 322910.57 322910.57 3.5412402e-11 3.1229835e-11 1.0010278e-10 Loop time of 1.513e-06 on 1 procs for 0 steps with 8 atoms 462.7% 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 | | 1.513e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.86593491433271 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 6.446026 6.446026 6.446026 Created orthogonal box = (0 0 0) to (6.446026 6.446026 6.446026) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (6.446026 6.446026 6.446026) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAXtYBl/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.209 | 3.209 | 3.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.446026 0 6.446026 0 6.446026 36.977583 591809.99 591809.99 591809.99 591809.99 591809.99 3.6484913e-11 5.512169e-11 -4.3333617e-11 Loop time of 1.122e-06 on 1 procs for 0 steps with 8 atoms 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.62219788310964 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.992445 5.992445 5.992445 Created orthogonal box = (0 0 0) to (5.992445 5.992445 5.992445) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.992445 5.992445 5.992445) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXmBMm2l/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.211 | 3.211 | 3.211 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.992445 0 5.992445 0 5.992445 64.833863 1166955.3 1166955.3 1166955.3 1166955.3 1166955.3 -1.1377715e-10 -7.8942666e-11 -4.0762934e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 8 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 8.10423287830514 eV/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_init' has been renamed to 'kim init'. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.44345 5.44345 5.44345 Created orthogonal box = (0 0 0) to (5.44345 5.44345 5.44345) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.44345 5.44345 5.44345) create_atoms CPU = 0.000 seconds WARNING: 'kim_interactions' has been renamed to 'kim interactions'. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFh2bdk/ffield_KIM.eim with DATE: 2010-08-31 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 9.5415 ghost atom cutoff = 9.5415 binsize = 4.77075, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 3.222 | 3.222 | 3.222 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.44345 0 5.44345 0 5.44345 122.57128 2470995.3 2470995.3 2470995.3 2470995.3 2470995.3 -3.8019128e-10 -9.1367215e-10 -1.0264337e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 8 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664 ave 664 max 664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664 Ave neighs/atom = 83 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 15.3214101776399 eV/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: 0:00:05