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 = 10.0002 10.0002 10.0002 Created orthogonal box = (0 0 0) to (10.0002 10.0002 10.0002) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (10.0002 10.0002 10.0002) 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-XXXXXXpdvFu3/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 = 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 4 0 10.0002 0 10.0002 0 10.0002 0 0 0 0 0 0 0 0 0 Loop time of 1.793e-06 on 1 procs for 0 steps with 4 atoms 111.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.793e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 6 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 = 9.330156 9.330156 9.330156 Created orthogonal box = (0 0 0) to (9.330156 9.330156 9.330156) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (9.330156 9.330156 9.330156) 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-XXXXXXowDC6Z/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 9.330156 0 9.330156 0 9.330156 0 0 0 0 0 0 0 0 0 Loop time of 8.32e-07 on 1 procs for 0 steps with 4 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 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 = 8.914889 8.914889 8.914889 Created orthogonal box = (0 0 0) to (8.914889 8.914889 8.914889) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (8.914889 8.914889 8.914889) 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-XXXXXXDatDO3/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 8.914889 0 8.914889 0 8.914889 -0.10071403 -3481.6276 -3481.6276 -3481.6276 -3481.6276 -3481.6276 -6.2764312e-14 -2.5105725e-13 1.2552862e-13 Loop time of 1.092e-06 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0251785063325275 eV/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 = 8.613176 8.613176 8.613176 Created orthogonal box = (0 0 0) to (8.613176 8.613176 8.613176) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (8.613176 8.613176 8.613176) 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-XXXXXXZsUrmZ/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 8.613176 0 8.613176 0 8.613176 -0.36471381 -9415.9 -9415.9 -9415.9 -9415.9 -9415.9 -6.9593813e-14 0 -2.7837525e-13 Loop time of 1.532e-06 on 1 procs for 0 steps with 4 atoms 65.3% 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 | | 1.532e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.091178453078421 eV/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 = 8.376065 8.376065 8.376065 Created orthogonal box = (0 0 0) to (8.376065 8.376065 8.376065) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (8.376065 8.376065 8.376065) 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-XXXXXXPEb7x2/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 8.376065 0 8.376065 0 8.376065 -0.77660528 -16663.215 -16663.215 -16663.215 -16663.215 -16663.215 -6.0538334e-13 -6.0538334e-13 -1.2107667e-12 Loop time of 1.313e-06 on 1 procs for 0 steps with 4 atoms 76.2% 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 | | 1.313e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.19415131906178 eV/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 = 8.180713 8.180713 8.180713 Created orthogonal box = (0 0 0) to (8.180713 8.180713 8.180713) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (8.180713 8.180713 8.180713) 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-XXXXXXd4mb41/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 8.180713 0 8.180713 0 8.180713 -1.2772422 -23301.279 -23301.279 -23301.279 -23301.279 -23301.279 -1.6244903e-13 0 -6.4979612e-13 Loop time of 2.755e-06 on 1 procs for 0 steps with 4 atoms 108.9% 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 | | 2.755e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.319310552959737 eV/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 = 8.01459 8.01459 8.01459 Created orthogonal box = (0 0 0) to (8.01459 8.01459 8.01459) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (8.01459 8.01459 8.01459) 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-XXXXXXvPZ5a0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 8.01459 0 8.01459 0 8.01459 -1.8044823 -28222.038 -28222.038 -28222.038 -28222.038 -28222.038 -3.4552276e-13 1.382091e-12 1.382091e-12 Loop time of 7.42e-07 on 1 procs for 0 steps with 4 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.451120586089363 eV/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 = 7.870078 7.870078 7.870078 Created orthogonal box = (0 0 0) to (7.870078 7.870078 7.870078) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.870078 7.870078 7.870078) 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-XXXXXXY7PB30/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.870078 0 7.870078 0 7.870078 -2.3132572 -31146.218 -31146.218 -31146.218 -31146.218 -31146.218 1.4596323e-12 -1.4596323e-12 0 Loop time of 1.092e-06 on 1 procs for 0 steps with 4 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.578314295381197 eV/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 = 7.742194 7.742194 7.742194 Created orthogonal box = (0 0 0) to (7.742194 7.742194 7.742194) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.742194 7.742194 7.742194) 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-XXXXXXSVth3Z/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.742194 0 7.742194 0 7.742194 -2.7777889 -32285.745 -32285.745 -32285.745 -32285.745 -32285.745 0 0 0 Loop time of 1.102e-06 on 1 procs for 0 steps with 4 atoms 272.2% 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 | | 1.102e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.694447230321588 eV/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 = 7.627505 7.627505 7.627505 Created orthogonal box = (0 0 0) to (7.627505 7.627505 7.627505) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.627505 7.627505 7.627505) 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-XXXXXXH7xmN0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.627505 0 7.627505 0 7.627505 -3.186984 -32042.18 -32042.18 -32042.18 -32042.18 -32042.18 -4.0084187e-13 0 1.6033675e-12 Loop time of 9.21e-07 on 1 procs for 0 steps with 4 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.79674600835609 eV/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 = 7.523541 7.523541 7.523541 Created orthogonal box = (0 0 0) to (7.523541 7.523541 7.523541) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.523541 7.523541 7.523541) 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-XXXXXX1wpgVZ/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.523541 0 7.523541 0 7.523541 -3.5390412 -30828.779 -30828.779 -30828.779 -30828.779 -30828.779 -4.1768965e-13 0 1.6707586e-12 Loop time of 7.91e-07 on 1 procs for 0 steps with 4 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.88476030818353 eV/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 = 7.428465 7.428465 7.428465 Created orthogonal box = (0 0 0) to (7.428465 7.428465 7.428465) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.428465 7.428465 7.428465) 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-XXXXXXw8q3m1/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.428465 0 7.428465 0 7.428465 -3.8372159 -28991.574 -28991.574 -28991.574 -28991.574 -28991.574 -1.0848342e-12 -8.6786733e-13 -8.6786733e-13 Loop time of 7.52e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.95930397206623 eV/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 = 7.340878 7.340878 7.340878 Created orthogonal box = (0 0 0) to (7.340878 7.340878 7.340878) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.340878 7.340878 7.340878) 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-XXXXXX0rcqK2/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.340878 0 7.340878 0 7.340878 -4.0870223 -26788.703 -26788.703 -26788.703 -26788.703 -26788.703 -6.7447806e-13 8.9930408e-13 8.9930408e-13 Loop time of 1.072e-06 on 1 procs for 0 steps with 4 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.02175556591372 eV/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 = 7.259685 7.259685 7.259685 Created orthogonal box = (0 0 0) to (7.259685 7.259685 7.259685) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.259685 7.259685 7.259685) 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-XXXXXX9zk2YZ/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.259685 0 7.259685 0 7.259685 -4.2946219 -24396.902 -24396.902 -24396.902 -24396.902 -24396.902 -2.3245413e-13 -1.859633e-12 -9.2981651e-13 Loop time of 1.002e-06 on 1 procs for 0 steps with 4 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.07365547340019 eV/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 = 7.184016 7.184016 7.184016 Created orthogonal box = (0 0 0) to (7.184016 7.184016 7.184016) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.184016 7.184016 7.184016) 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-XXXXXXjdF7a3/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.184016 0 7.184016 0 7.184016 -4.465945 -21927.92 -21927.92 -21927.92 -21927.92 -21927.92 7.1963118e-13 9.5950824e-13 9.5950824e-13 Loop time of 9.52e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.11648625098487 eV/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 = 7.113166 7.113166 7.113166 Created orthogonal box = (0 0 0) to (7.113166 7.113166 7.113166) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.113166 7.113166 7.113166) 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-XXXXXXa0yam1/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.113166 0 7.113166 0 7.113166 -4.6063036 -19445.77 -19445.77 -19445.77 -19445.77 -19445.77 2.4711651e-13 0 -9.8846604e-13 Loop time of 8.92e-07 on 1 procs for 0 steps with 4 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.15157591141404 eV/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 = 7.046559 7.046559 7.046559 Created orthogonal box = (0 0 0) to (7.046559 7.046559 7.046559) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (7.046559 7.046559 7.046559) 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-XXXXXXAj3SS0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 7.046559 0 7.046559 0 7.046559 -4.7202542 -16981.73 -16981.73 -16981.73 -16981.73 -16981.73 0 0 0 Loop time of 8.22e-07 on 1 procs for 0 steps with 4 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 | | 8.22e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.18006353876057 eV/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 = 6.983715 6.983715 6.983715 Created orthogonal box = (0 0 0) to (6.983715 6.983715 6.983715) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.983715 6.983715 6.983715) 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-XXXXXXptZ2s1/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.983715 0 6.983715 0 6.983715 -4.8116148 -14545.656 -14545.656 -14545.656 -14545.656 -14545.656 6.5278637e-13 5.2222909e-13 5.2222909e-13 Loop time of 1.142e-06 on 1 procs for 0 steps with 4 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.20290370059607 eV/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 = 6.924231 6.924231 6.924231 Created orthogonal box = (0 0 0) to (6.924231 6.924231 6.924231) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.924231 6.924231 6.924231) 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-XXXXXXS1hQG3/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.924231 0 6.924231 0 6.924231 -4.8835334 -12134.345 -12134.345 -12134.345 -12134.345 -12134.345 -1.33951e-13 0 5.3580399e-13 Loop time of 5.71e-07 on 1 procs for 0 steps with 4 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.22088336063578 eV/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 = 6.867767 6.867767 6.867767 Created orthogonal box = (0 0 0) to (6.867767 6.867767 6.867767) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.867767 6.867767 6.867767) 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-XXXXXXJDj8t3/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.867767 0 6.867767 0 6.867767 -4.938581 -9737.3184 -9737.3184 -9737.3184 -9737.3184 -9737.3184 -5.4912843e-13 -5.4912843e-13 -5.4912843e-13 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.23464525236253 eV/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 = 6.81403 6.81403 6.81403 Created orthogonal box = (0 0 0) to (6.81403 6.81403 6.81403) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.81403 6.81403 6.81403) 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-XXXXXXh87VV2/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.81403 0 6.81403 0 6.81403 -4.9788522 -7340.4206 -7340.4206 -7340.4206 -7340.4206 -7340.4206 1.405557e-13 0 -2.8111141e-13 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.24471304684606 eV/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 = 6.762769 6.762769 6.762769 Created orthogonal box = (0 0 0) to (6.762769 6.762769 6.762769) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.762769 6.762769 6.762769) 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-XXXXXXERU5R0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.762769 0 6.762769 0 6.762769 -5.0060485 -4928.3819 -4928.3819 -4928.3819 -4928.3819 -4928.3819 7.1888089e-14 -5.7510471e-13 -1.4377618e-13 Loop time of 9.01e-07 on 1 procs for 0 steps with 4 atoms 111.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 21 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.25151213514765 eV/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 = 6.713766 6.713766 6.713766 Created orthogonal box = (0 0 0) to (6.713766 6.713766 6.713766) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.713766 6.713766 6.713766) 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-XXXXXXJ1tPOZ/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.713766 0 6.713766 0 6.713766 -5.0215562 -2486.1723 -2486.1723 -2486.1723 -2486.1723 -2486.1723 1.8368429e-14 0 7.3473715e-14 Loop time of 1.132e-06 on 1 procs for 0 steps with 4 atoms 88.3% 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 | | 1.132e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.25538904047079 eV/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 = 6.66683 6.66683 6.66683 Created orthogonal box = (0 0 0) to (6.66683 6.66683 6.66683) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.66683 6.66683 6.66683) 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-XXXXXXZYHNh1/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.66683 0 6.66683 0 6.66683 -5.0265082 0.22394976 0.22394976 0.22394976 0.22394976 0.22394976 -2.2899317e-18 -1.8319453e-17 -9.1597267e-18 Loop time of 8.92e-07 on 1 procs for 0 steps with 4 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.25662704643789 eV/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 = 6.61938 6.61938 6.61938 Created orthogonal box = (0 0 0) to (6.61938 6.61938 6.61938) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.61938 6.61938 6.61938) 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-XXXXXXsfzwy0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.61938 0 6.61938 0 6.61938 -5.0213177 2684.4532 2684.4532 2684.4532 2684.4532 2684.4532 9.5827172e-14 7.6661738e-14 7.6661738e-14 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.25532942482058 eV/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 = 6.570482 6.570482 6.570482 Created orthogonal box = (0 0 0) to (6.570482 6.570482 6.570482) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.570482 6.570482 6.570482) 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-XXXXXXfaydL0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.570482 0 6.570482 0 6.570482 -5.0047939 5651.9027 5651.9027 5651.9027 5651.9027 5651.9027 3.1354429e-13 3.1354429e-13 3.1354429e-13 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.25119847796785 eV/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 = 6.520045 6.520045 6.520045 Created orthogonal box = (0 0 0) to (6.520045 6.520045 6.520045) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.520045 6.520045 6.520045) 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-XXXXXX39UAmZ/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.520045 0 6.520045 0 6.520045 -4.979534 7695.5651 7695.5651 7695.5651 7695.5651 7695.5651 -4.0109646e-13 -3.2087717e-13 -3.2087717e-13 Loop time of 7.01e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.24488350219007 eV/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 = 6.46797 6.46797 6.46797 Created orthogonal box = (0 0 0) to (6.46797 6.46797 6.46797) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.46797 6.46797 6.46797) 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-XXXXXX3KqJp0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.46797 0 6.46797 0 6.46797 -4.9414153 10882.001 10882.001 10882.001 10882.001 10882.001 1.6434504e-13 0 0 Loop time of 9.01e-07 on 1 procs for 0 steps with 4 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.23535382028514 eV/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 = 6.414146 6.414146 6.414146 Created orthogonal box = (0 0 0) to (6.414146 6.414146 6.414146) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.414146 6.414146 6.414146) 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-XXXXXX7SIkY0/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) = 3.207 | 3.207 | 3.207 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 6.414146 0 6.414146 0 6.414146 -4.8887201 14366.63 14366.63 14366.63 14366.63 14366.63 3.3703427e-13 6.7406855e-13 6.7406855e-13 Loop time of 2.725e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.725e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.22218002480011 eV/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 = 6.358452 6.358452 6.358452 Created orthogonal box = (0 0 0) to (6.358452 6.358452 6.358452) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.358452 6.358452 6.358452) 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-XXXXXXPChWb2/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 4 0 6.358452 0 6.358452 0 6.358452 -4.8195896 18189.792 18189.792 18189.792 18189.792 18189.792 -6.9193675e-13 3.4596837e-13 -1.7298419e-12 Loop time of 1.202e-06 on 1 procs for 0 steps with 4 atoms 83.2% 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 | | 1.202e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.20489738910905 eV/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 = 6.300753 6.300753 6.300753 Created orthogonal box = (0 0 0) to (6.300753 6.300753 6.300753) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.300753 6.300753 6.300753) 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-XXXXXX6Lk9F2/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 4 0 6.300753 0 6.300753 0 6.300753 -4.7318626 22402.574 22402.574 22402.574 22402.574 22402.574 0 7.1112054e-13 0 Loop time of 7.52e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.18296563930559 eV/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 = 6.240899 6.240899 6.240899 Created orthogonal box = (0 0 0) to (6.240899 6.240899 6.240899) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.240899 6.240899 6.240899) 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-XXXXXX5cpOY2/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 4 0 6.240899 0 6.240899 0 6.240899 -4.6229889 27074.969 27074.969 27074.969 27074.969 27074.969 -7.3177762e-13 -7.3177762e-13 -7.3177762e-13 Loop time of 7.42e-07 on 1 procs for 0 steps with 4 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.15574721537582 eV/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 = 6.178724 6.178724 6.178724 Created orthogonal box = (0 0 0) to (6.178724 6.178724 6.178724) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.178724 6.178724 6.178724) 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-XXXXXXq7iM7Z/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 4 0 6.178724 0 6.178724 0 6.178724 -4.4898869 32309.694 32309.694 32309.694 32309.694 32309.694 -3.7704588e-13 0 0 Loop time of 7.51e-07 on 1 procs for 0 steps with 4 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.12247173048369 eV/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 = 6.11404 6.11404 6.11404 Created orthogonal box = (0 0 0) to (6.11404 6.11404 6.11404) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.11404 6.11404 6.11404) 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-XXXXXXih7R02/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 4 0 6.11404 0 6.11404 0 6.11404 -4.328696 38264.661 38264.661 38264.661 38264.661 38264.661 -1.5565596e-12 -7.782798e-13 -2.3348394e-12 Loop time of 8.51e-07 on 1 procs for 0 steps with 4 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.0821740100901 eV/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 = 6.046635 6.046635 6.046635 Created orthogonal box = (0 0 0) to (6.046635 6.046635 6.046635) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (6.046635 6.046635 6.046635) 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-XXXXXXD1xnm3/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 4 0 6.046635 0 6.046635 0 6.046635 -4.1343818 45186.322 45186.322 45186.322 45186.322 45186.322 1.6091974e-12 1.6091974e-12 0 Loop time of 7.41e-07 on 1 procs for 0 steps with 4 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.03359545570773 eV/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 = 5.976271 5.976271 5.976271 Created orthogonal box = (0 0 0) to (5.976271 5.976271 5.976271) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.976271 5.976271 5.976271) 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-XXXXXXxc7tZ2/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 4 0 5.976271 0 5.976271 0 5.976271 -3.9001134 53456.836 53456.836 53456.836 53456.836 53456.836 -4.1667721e-12 0 -1.6667088e-12 Loop time of 1.032e-06 on 1 procs for 0 steps with 4 atoms 96.9% 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 | | 1.032e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.975028340534512 eV/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 = 5.902677 5.902677 5.902677 Created orthogonal box = (0 0 0) to (5.902677 5.902677 5.902677) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.902677 5.902677 5.902677) 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-XXXXXX1jnfqZ/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 4 0 5.902677 0 5.902677 0 5.902677 -3.6162933 63657.156 63657.156 63657.156 63657.156 63657.156 1.7298304e-12 1.7298304e-12 1.7298304e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.90407332327064 eV/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 = 5.82554 5.82554 5.82554 Created orthogonal box = (0 0 0) to (5.82554 5.82554 5.82554) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.82554 5.82554 5.82554) 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-XXXXXX3FW722/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 4 0 5.82554 0 5.82554 0 5.82554 -3.2691192 76645.193 76645.193 76645.193 76645.193 76645.193 1.7994593e-12 -3.5989185e-12 3.5989185e-12 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.817279791092583 eV/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 = 5.744503 5.744503 5.744503 Created orthogonal box = (0 0 0) to (5.744503 5.744503 5.744503) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.744503 5.744503 5.744503) 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-XXXXXXT8rnM3/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 4 0 5.744503 0 5.744503 0 5.744503 -2.8385901 93642.98 93642.98 93642.98 93642.98 93642.98 -4.6917321e-12 -3.7533857e-12 -3.7533857e-12 Loop time of 1.062e-06 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.709647529687337 eV/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 = 5.659151 5.659151 5.659151 Created orthogonal box = (0 0 0) to (5.659151 5.659151 5.659151) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.659151 5.659151 5.659151) 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-XXXXXXpmgRA1/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 4 0 5.659151 0 5.659151 0 5.659151 -2.2957649 116327.58 116327.58 116327.58 116327.58 116327.58 -7.851574e-12 -3.925787e-12 -1.1777361e-11 Loop time of 1.062e-06 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.573941227522062 eV/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 = 5.568997 5.568997 5.568997 Created orthogonal box = (0 0 0) to (5.568997 5.568997 5.568997) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.568997 5.568997 5.568997) 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-XXXXXXjSoSL1/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 4 0 5.568997 0 5.568997 0 5.568997 -1.5992068 146917.51 146917.51 146917.51 146917.51 146917.51 6.1793228e-12 -4.1195486e-12 0 Loop time of 1.012e-06 on 1 procs for 0 steps with 4 atoms 98.8% 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 | | 1.012e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.39980171079018 eV/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 = 5.473469 5.473469 5.473469 Created orthogonal box = (0 0 0) to (5.473469 5.473469 5.473469) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.473469 5.473469 5.473469) 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-XXXXXXWjiKO3/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 4 0 5.473469 0 5.473469 0 5.473469 -0.69053636 188258.66 188258.66 188258.66 188258.66 188258.66 0 -4.3390294e-12 1.3017088e-11 Loop time of 8.22e-07 on 1 procs for 0 steps with 4 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 | | 8.22e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.172634090966032 eV/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 = 5.371885 5.371885 5.371885 Created orthogonal box = (0 0 0) to (5.371885 5.371885 5.371885) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.371885 5.371885 5.371885) 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-XXXXXXuNfqT2/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 4 0 5.371885 0 5.371885 0 5.371885 0.51124057 243953.65 243953.65 243953.65 243953.65 243953.65 9.1797415e-12 9.1797415e-12 0 Loop time of 9.71e-07 on 1 procs for 0 steps with 4 atoms 206.0% 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 | | 9.71e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.1278101423503 eV/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 = 5.263426 5.263426 5.263426 Created orthogonal box = (0 0 0) to (5.263426 5.263426 5.263426) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.263426 5.263426 5.263426) 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-XXXXXXP3vmg2/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 4 0 5.263426 0 5.263426 0 5.263426 2.0615279 303081.62 303081.62 303081.62 303081.62 303081.62 -8.8440875e-12 1.395231e-11 -1.9746713e-11 Loop time of 1.313e-06 on 1 procs for 0 steps with 4 atoms 152.3% 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 | | 1.313e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.515381966247152 eV/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 = 5.147093 5.147093 5.147093 Created orthogonal box = (0 0 0) to (5.147093 5.147093 5.147093) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.147093 5.147093 5.147093) 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-XXXXXXMArC61/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 4 0 5.147093 0 5.147093 0 5.147093 4.0787507 382480.01 382480.01 382480.01 382480.01 382480.01 2.5111073e-11 3.4894608e-11 1.3370831e-11 Loop time of 9.82e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.01968766558189 eV/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 = 5.021652 5.021652 5.021652 Created orthogonal box = (0 0 0) to (5.021652 5.021652 5.021652) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (5.021652 5.021652 5.021652) 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-XXXXXXzC2T1Z/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 4 0 5.021652 0 5.021652 0 5.021652 6.681188 477001.94 477001.94 477001.94 477001.94 477001.94 -2.8093817e-12 -1.376597e-10 -3.6521962e-11 Loop time of 1.062e-06 on 1 procs for 0 steps with 4 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 67 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.67029699424604 eV/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 = 4.885556 4.885556 4.885556 Created orthogonal box = (0 0 0) to (4.885556 4.885556 4.885556) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (4.885556 4.885556 4.885556) 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-XXXXXXG9Mk21/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 4 0 4.885556 0 4.885556 0 4.885556 10.015936 594185.88 594185.88 594185.88 594185.88 594185.88 -5.4151059e-11 -7.3218333e-11 -7.0167569e-11 Loop time of 1.252e-06 on 1 procs for 0 steps with 4 atoms 159.7% 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 | | 1.252e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 67 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.50398391336265 eV/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 = 4.736824 4.736824 4.736824 Created orthogonal box = (0 0 0) to (4.736824 4.736824 4.736824) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (4.736824 4.736824 4.736824) 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-XXXXXXUcFLK3/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 = 1 1 1 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) = 3.241 | 3.241 | 3.241 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.736824 0 4.736824 0 4.736824 14.35464 764418.31 764418.31 764418.31 764418.31 764418.31 1.1213305e-10 4.8535202e-11 -2.1757159e-11 Loop time of 8.92e-07 on 1 procs for 0 steps with 4 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 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 = 70 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.58866003734618 eV/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 = 4.572868 4.572868 4.572868 Created orthogonal box = (0 0 0) to (4.572868 4.572868 4.572868) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (4.572868 4.572868 4.572868) 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-XXXXXXJSkLcZ/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 = 1 1 1 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) = 3.241 | 3.241 | 3.241 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.572868 0 4.572868 0 4.572868 20.320768 1055287 1055287 1055287 1055287 1055287 1.0416999e-10 1.2649213e-10 -1.4881427e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 4 atoms 126.4% 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 | | 7.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 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 = 70 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.0801920602072 eV/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 = 4.390211 4.390211 4.390211 Created orthogonal box = (0 0 0) to (4.390211 4.390211 4.390211) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (4.390211 4.390211 4.390211) 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-XXXXXXZuPCv3/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 = 1 1 1 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) = 3.241 | 3.241 | 3.241 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.390211 0 4.390211 0 4.390211 29.24789 1593877.4 1593877.4 1593877.4 1593877.4 1593877.4 -1.5555935e-10 -1.7447873e-10 -1.9760242e-10 Loop time of 9.21e-07 on 1 procs for 0 steps with 4 atoms 108.6% 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 | | 9.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 7.31197254540097 eV/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 = 4.184034 4.184034 4.184034 Created orthogonal box = (0 0 0) to (4.184034 4.184034 4.184034) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (4.184034 4.184034 4.184034) 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-XXXXXXmWZ9r1/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 = 1 1 1 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) = 3.241 | 3.241 | 3.241 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.184034 0 4.184034 0 4.184034 43.648782 2548020.4 2548020.4 2548020.4 2548020.4 2548020.4 1.8213618e-11 -1.3720926e-10 -1.6392257e-10 Loop time of 8.32e-07 on 1 procs for 0 steps with 4 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.9121953758691 eV/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 = 3.947369 3.947369 3.947369 Created orthogonal box = (0 0 0) to (3.947369 3.947369 3.947369) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (3.947369 3.947369 3.947369) 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-XXXXXX0xYLm1/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 = 1 1 1 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) = 3.241 | 3.241 | 3.241 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.947369 0 3.947369 0 3.947369 67.740586 4186765.7 4186765.7 4186765.7 4186765.7 4186765.7 2.0243959e-10 5.5526288e-10 5.1766695e-10 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 16.9351463936116 eV/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 = 3.669609 3.669609 3.669609 Created orthogonal box = (0 0 0) to (3.669609 3.669609 3.669609) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (3.669609 3.669609 3.669609) 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-XXXXXXJajqC1/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 = 1 1 1 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) = 3.244 | 3.244 | 3.244 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.669609 0 3.669609 0 3.669609 110.01892 7409851.6 7409851.6 7409851.6 7409851.6 7409851.6 6.3893925e-10 7.0553292e-10 8.4951923e-10 Loop time of 9.92e-07 on 1 procs for 0 steps with 4 atoms 100.8% 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 | | 9.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 27.50472901311 eV/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 = 3.33342 3.33342 3.33342 Created orthogonal box = (0 0 0) to (3.33342 3.33342 3.33342) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (3.33342 3.33342 3.33342) 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-XXXXXXcjAFRZ/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 = 1 1 1 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) = 3.244 | 3.244 | 3.244 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.33342 0 3.33342 0 3.33342 193.04568 15319247 15319247 15319247 15319247 15319247 -5.8348105e-10 8.2359671e-10 1.5397417e-09 Loop time of 1.052e-06 on 1 procs for 0 steps with 4 atoms 95.1% 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 | | 1.052e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 48.2614200528145 eV/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: 0:00:08