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 = 6.50732 6.50732 6.50732 Created orthogonal box = (0 0 0) to (6.50732 6.50732 6.50732) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (6.50732 6.50732 6.50732) 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-XXXXXXZXpRiO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 6.50732 0 6.50732 0 6.50732 -0.030650774 -1943.8777 -1943.8777 -1943.8777 -1943.8777 -1943.8777 0 0 0 Loop time of 1.853e-06 on 1 procs for 0 steps with 2 atoms 107.9% 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 | | 1.853e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 7 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0153253870413327 eV/atom OMP_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 = 6.071305 6.071305 6.071305 Created orthogonal box = (0 0 0) to (6.071305 6.071305 6.071305) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (6.071305 6.071305 6.071305) 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-XXXXXXmHwDsN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 6.071305 0 6.071305 0 6.071305 -0.17045171 -7548.1653 -7548.1653 -7548.1653 -7548.1653 -7548.1653 0 0 0 Loop time of 9.42e-07 on 1 procs for 0 steps with 2 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.085225853228248 eV/atom OMP_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 = 5.80108 5.80108 5.80108 Created orthogonal box = (0 0 0) to (5.80108 5.80108 5.80108) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.80108 5.80108 5.80108) 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-XXXXXXS3VcvL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.80108 0 5.80108 0 5.80108 -0.35329121 -13072.777 -13072.777 -13072.777 -13072.777 -13072.777 0 0 0 Loop time of 1.022e-06 on 1 procs for 0 steps with 2 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.176645607204379 eV/atom OMP_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 = 5.604747 5.604747 5.604747 Created orthogonal box = (0 0 0) to (5.604747 5.604747 5.604747) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.604747 5.604747 5.604747) 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-XXXXXXGF4xZK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.604747 0 5.604747 0 5.604747 -0.5331349 -17017.645 -17017.645 -17017.645 -17017.645 -17017.645 0 0 0 Loop time of 1.202e-06 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.266567452401998 eV/atom OMP_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 = 5.450454 5.450454 5.450454 Created orthogonal box = (0 0 0) to (5.450454 5.450454 5.450454) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.450454 5.450454 5.450454) 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-XXXXXXmjnhJN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.450454 0 5.450454 0 5.450454 -0.69615702 -19901.474 -19901.474 -19901.474 -19901.474 -19901.474 0 1.0985569e-12 1.0985569e-12 Loop time of 1.002e-06 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.348078509793892 eV/atom OMP_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 = 5.323333 5.323333 5.323333 Created orthogonal box = (0 0 0) to (5.323333 5.323333 5.323333) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.323333 5.323333 5.323333) 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-XXXXXX418CpL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.323333 0 5.323333 0 5.323333 -0.84114274 -22051.908 -22051.908 -22051.908 -22051.908 -22051.908 0 1.1791517e-12 1.1791517e-12 Loop time of 1.273e-06 on 1 procs for 0 steps with 2 atoms 157.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.273e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50 Ave neighs/atom = 25 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.420571372137758 eV/atom OMP_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 = 5.215233 5.215233 5.215233 Created orthogonal box = (0 0 0) to (5.215233 5.215233 5.215233) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.215233 5.215233 5.215233) 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-XXXXXXpzS6BM/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.215233 0 5.215233 0 5.215233 -0.96960515 -23622.103 -23622.103 -23622.103 -23622.103 -23622.103 -6.2700275e-13 0 0 Loop time of 1.072e-06 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50 Ave neighs/atom = 25 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.484802574370898 eV/atom OMP_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 = 5.121194 5.121194 5.121194 Created orthogonal box = (0 0 0) to (5.121194 5.121194 5.121194) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.121194 5.121194 5.121194) 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-XXXXXXdYlq3L/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.121194 0 5.121194 0 5.121194 -1.0833092 -24673.362 -24673.362 -24673.362 -24673.362 -24673.362 -6.6218129e-13 0 0 Loop time of 1.011e-06 on 1 procs for 0 steps with 2 atoms 98.9% 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 | | 1.011e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.54165458778556 eV/atom OMP_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 = 5.037977 5.037977 5.037977 Created orthogonal box = (0 0 0) to (5.037977 5.037977 5.037977) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.037977 5.037977 5.037977) 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-XXXXXXniHSvM/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 5.037977 0 5.037977 0 5.037977 -1.1837776 -25239.379 -25239.379 -25239.379 -25239.379 -25239.379 0 -6.955399e-13 -6.955399e-13 Loop time of 9.32e-07 on 1 procs for 0 steps with 2 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.59188881179594 eV/atom OMP_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 = 4.963346 4.963346 4.963346 Created orthogonal box = (0 0 0) to (4.963346 4.963346 4.963346) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.963346 4.963346 4.963346) 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-XXXXXXY65ArN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.963346 0 4.963346 0 4.963346 -1.2722995 -25353.557 -25353.557 -25353.557 -25353.557 -25353.557 3.6369467e-13 7.2738935e-13 7.2738935e-13 Loop time of 1.383e-06 on 1 procs for 0 steps with 2 atoms 144.6% 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 | | 1.383e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.63614973632929 eV/atom OMP_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 = 4.895694 4.895694 4.895694 Created orthogonal box = (0 0 0) to (4.895694 4.895694 4.895694) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.895694 4.895694 4.895694) 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-XXXXXXH7GwiN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.895694 0 4.895694 0 4.895694 -1.3499953 -25055.39 -25055.39 -25055.39 -25055.39 -25055.39 0 -7.5796263e-13 -7.5796263e-13 Loop time of 9.93e-07 on 1 procs for 0 steps with 2 atoms 100.7% 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 | | 9.93e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.674997652138865 eV/atom OMP_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 = 4.833826 4.833826 4.833826 Created orthogonal box = (0 0 0) to (4.833826 4.833826 4.833826) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.833826 4.833826 4.833826) 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-XXXXXX1i0wLK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.833826 0 4.833826 0 4.833826 -1.4178695 -24388.768 -24388.768 -24388.768 -24388.768 -24388.768 -1.1811602e-12 -1.5748803e-12 -1.5748803e-12 Loop time of 9.52e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.70893475513372 eV/atom OMP_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 = 4.77683 4.77683 4.77683 Created orthogonal box = (0 0 0) to (4.77683 4.77683 4.77683) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.77683 4.77683 4.77683) 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-XXXXXXVKSUmN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.77683 0 4.77683 0 4.77683 -1.476835 -23398.408 -23398.408 -23398.408 -23398.408 -23398.408 -2.0399111e-13 4.0798222e-13 4.0798222e-13 Loop time of 1.112e-06 on 1 procs for 0 steps with 2 atoms 179.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.738417519449845 eV/atom OMP_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 = 4.723996 4.723996 4.723996 Created orthogonal box = (0 0 0) to (4.723996 4.723996 4.723996) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.723996 4.723996 4.723996) 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-XXXXXXuUqOYK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.723996 0 4.723996 0 4.723996 -1.5277237 -22126.87 -22126.87 -22126.87 -22126.87 -22126.87 -2.1091236e-13 -1.2654742e-12 -1.2654742e-12 Loop time of 1.262e-06 on 1 procs for 0 steps with 2 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 | | 1.262e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.76386187331769 eV/atom OMP_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 = 4.674756 4.674756 4.674756 Created orthogonal box = (0 0 0) to (4.674756 4.674756 4.674756) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.674756 4.674756 4.674756) 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-XXXXXXKFKIqK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.674756 0 4.674756 0 4.674756 -1.5712971 -20612.496 -20612.496 -20612.496 -20612.496 -20612.496 -4.3529507e-13 -8.7059015e-13 -8.7059015e-13 Loop time of 9.82e-07 on 1 procs for 0 steps with 2 atoms 305.5% 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 | | 9.82e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.7856485253934 eV/atom OMP_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 = 4.628652 4.628652 4.628652 Created orthogonal box = (0 0 0) to (4.628652 4.628652 4.628652) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.628652 4.628652 4.628652) 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-XXXXXX8tuw4L/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.628652 0 4.628652 0 4.628652 -1.6082438 -18888.572 -18888.572 -18888.572 -18888.572 -18888.572 3.3632432e-13 1.5695135e-12 1.5695135e-12 Loop time of 9.91e-07 on 1 procs for 0 steps with 2 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.80412188500698 eV/atom OMP_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 = 4.58531 4.58531 4.58531 Created orthogonal box = (0 0 0) to (4.58531 4.58531 4.58531) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.58531 4.58531 4.58531) 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-XXXXXXtFPU9L/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.58531 0 4.58531 0 4.58531 -1.6391839 -16983.188 -16983.188 -16983.188 -16983.188 -16983.188 4.0721425e-13 8.1442849e-13 8.1442849e-13 Loop time of 9.52e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.819591939912535 eV/atom OMP_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 = 4.544415 4.544415 4.544415 Created orthogonal box = (0 0 0) to (4.544415 4.544415 4.544415) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.544415 4.544415 4.544415) 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-XXXXXXPUJATL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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 2 0 4.544415 0 4.544415 0 4.544415 -1.6646767 -14919.198 -14919.198 -14919.198 -14919.198 -14919.198 -2.3691723e-13 -4.7383446e-13 -4.7383446e-13 Loop time of 9.52e-07 on 1 procs for 0 steps with 2 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.83233833552367 eV/atom OMP_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 = 4.505708 4.505708 4.505708 Created orthogonal box = (0 0 0) to (4.505708 4.505708 4.505708) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.505708 4.505708 4.505708) 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-XXXXXX1dkVRL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.505708 0 4.505708 0 4.505708 -1.6852178 -12715.218 -12715.218 -12715.218 -12715.218 -12715.218 -2.4307566e-13 9.7230263e-13 9.7230263e-13 Loop time of 9.32e-07 on 1 procs for 0 steps with 2 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.84260891767977 eV/atom OMP_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 = 4.468965 4.468965 4.468965 Created orthogonal box = (0 0 0) to (4.468965 4.468965 4.468965) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.468965 4.468965 4.468965) 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-XXXXXX1d341L/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.468965 0 4.468965 0 4.468965 -1.7012513 -10385.7 -10385.7 -10385.7 -10385.7 -10385.7 2.4912066e-13 4.9824131e-13 4.9824131e-13 Loop time of 1.062e-06 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.8506256499304 eV/atom OMP_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 = 4.433997 4.433997 4.433997 Created orthogonal box = (0 0 0) to (4.433997 4.433997 4.433997) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.433997 4.433997 4.433997) 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-XXXXXXQOxqTN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.433997 0 4.433997 0 4.433997 -1.7131697 -7941.9527 -7941.9527 -7941.9527 -7941.9527 -7941.9527 0 0 0 Loop time of 7.92e-07 on 1 procs for 0 steps with 2 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.856584861127785 eV/atom OMP_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 = 4.40064 4.40064 4.40064 Created orthogonal box = (0 0 0) to (4.40064 4.40064 4.40064) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.40064 4.40064 4.40064) 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-XXXXXX0tQdYN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.40064 0 4.40064 0 4.40064 -1.7213217 -5392.492 -5392.492 -5392.492 -5392.492 -5392.492 0 1.5654324e-12 1.5654324e-12 Loop time of 8.21e-07 on 1 procs for 0 steps with 2 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.86066083257185 eV/atom OMP_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 = 4.368752 4.368752 4.368752 Created orthogonal box = (0 0 0) to (4.368752 4.368752 4.368752) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.368752 4.368752 4.368752) 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-XXXXXXKKJMmK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.368752 0 4.368752 0 4.368752 -1.7260157 -2743.658 -2743.658 -2743.658 -2743.658 -2743.658 0 0 0 Loop time of 9.72e-07 on 1 procs for 0 steps with 2 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.86300783545553 eV/atom OMP_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 = 4.33821 4.33821 4.33821 Created orthogonal box = (0 0 0) to (4.33821 4.33821 4.33821) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.33821 4.33821 4.33821) 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-XXXXXXl1DJyL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.33821 0 4.33821 0 4.33821 -1.727525 -0.1343209 -0.1343209 -0.1343209 -0.1343209 -0.1343209 5.4466427e-13 0 0 Loop time of 8.12e-07 on 1 procs for 0 steps with 2 atoms 123.2% 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 | | 8.12e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.863762485437415 eV/atom OMP_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 = 4.307333 4.307333 4.307333 Created orthogonal box = (0 0 0) to (4.307333 4.307333 4.307333) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.307333 4.307333 4.307333) 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-XXXXXXfW6JDL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.307333 0 4.307333 0 4.307333 -1.7259328 2992.791 2992.791 2992.791 2992.791 2992.791 5.5646166e-13 0 0 Loop time of 9.82e-07 on 1 procs for 0 steps with 2 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.862966379542965 eV/atom OMP_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 = 4.275515 4.275515 4.275515 Created orthogonal box = (0 0 0) to (4.275515 4.275515 4.275515) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.275515 4.275515 4.275515) 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-XXXXXXejaksO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.275515 0 4.275515 0 4.275515 -1.7208497 6324.3096 6324.3096 6324.3096 6324.3096 6324.3096 0 0 0 Loop time of 8.42e-07 on 1 procs for 0 steps with 2 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.860424840443215 eV/atom OMP_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 = 4.242695 4.242695 4.242695 Created orthogonal box = (0 0 0) to (4.242695 4.242695 4.242695) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.242695 4.242695 4.242695) 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-XXXXXXD1k6IN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.242695 0 4.242695 0 4.242695 -1.712084 8469.8812 8469.8812 8469.8812 8469.8812 8469.8812 -2.9296184e-12 -2.2927448e-12 -2.9842076e-12 Loop time of 9.12e-07 on 1 procs for 0 steps with 2 atoms 109.6% 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 | | 9.12e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.856042022206935 eV/atom OMP_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 = 4.208809 4.208809 4.208809 Created orthogonal box = (0 0 0) to (4.208809 4.208809 4.208809) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.208809 4.208809 4.208809) 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-XXXXXXaOqjsN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.208809 0 4.208809 0 4.208809 -1.7004942 12028.716 12028.716 12028.716 12028.716 12028.716 3.0382295e-12 -3.0568689e-12 -2.9450322e-12 Loop time of 1.022e-06 on 1 procs for 0 steps with 2 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.850247081253555 eV/atom OMP_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 = 4.173785 4.173785 4.173785 Created orthogonal box = (0 0 0) to (4.173785 4.173785 4.173785) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.173785 4.173785 4.173785) 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-XXXXXXfvg2pL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.173785 0 4.173785 0 4.173785 -1.6844314 15899.546 15899.546 15899.546 15899.546 15899.546 8.4095561e-13 4.0136518e-12 3.7843002e-12 Loop time of 7.91e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.842215690402695 eV/atom OMP_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 = 4.137544 4.137544 4.137544 Created orthogonal box = (0 0 0) to (4.137544 4.137544 4.137544) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.137544 4.137544 4.137544) 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-XXXXXXETPezO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.137544 0 4.137544 0 4.137544 -1.6633607 20105.772 20105.772 20105.772 20105.772 20105.772 1.4518256e-12 -1.9619265e-13 -1.922688e-12 Loop time of 8.61e-07 on 1 procs for 0 steps with 2 atoms 116.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.831680364938395 eV/atom OMP_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 = 4.099998 4.099998 4.099998 Created orthogonal box = (0 0 0) to (4.099998 4.099998 4.099998) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.099998 4.099998 4.099998) 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-XXXXXXXVtPbO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.099998 0 4.099998 0 4.099998 -1.6366868 24674.068 24674.068 24674.068 24674.068 24674.068 1.1694662e-12 -3.83101e-12 -8.4685484e-13 Loop time of 1.002e-06 on 1 procs for 0 steps with 2 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.818343399077965 eV/atom OMP_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 = 4.061051 4.061051 4.061051 Created orthogonal box = (0 0 0) to (4.061051 4.061051 4.061051) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.061051 4.061051 4.061051) 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-XXXXXXr8HKxO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.061051 0 4.061051 0 4.061051 -1.6037449 29637.185 29637.185 29637.185 29637.185 29637.185 4.9797384e-13 3.4028212e-12 3.23683e-12 Loop time of 1.473e-06 on 1 procs for 0 steps with 2 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 | | 1.473e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.801872471749185 eV/atom OMP_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 = 4.020592 4.020592 4.020592 Created orthogonal box = (0 0 0) to (4.020592 4.020592 4.020592) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.020592 4.020592 4.020592) 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-XXXXXXWKymGM/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.020592 0 4.020592 0 4.020592 -1.5637797 35040.525 35040.525 35040.525 35040.525 35040.525 -8.9802804e-12 -8.7237009e-12 -9.0658068e-12 Loop time of 9.21e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.781889846506915 eV/atom OMP_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 = 3.978501 3.978501 3.978501 Created orthogonal box = (0 0 0) to (3.978501 3.978501 3.978501) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.978501 3.978501 3.978501) 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-XXXXXXvFMFLK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.978501 0 3.978501 0 3.978501 -1.5159226 40951.61 40951.61 40951.61 40951.61 40951.61 4.7665698e-12 7.0615848e-13 3.1777132e-12 Loop time of 9.82e-07 on 1 procs for 0 steps with 2 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.757961284187155 eV/atom OMP_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 = 3.93464 3.93464 3.93464 Created orthogonal box = (0 0 0) to (3.93464 3.93464 3.93464) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.93464 3.93464 3.93464) 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-XXXXXXA5ztQK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.93464 0 3.93464 0 3.93464 -1.4591361 47478.695 47478.695 47478.695 47478.695 47478.695 -3.8327006e-12 -4.9277579e-12 -5.6577961e-12 Loop time of 9.02e-07 on 1 procs for 0 steps with 2 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.729568035084745 eV/atom OMP_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 = 3.888853 3.888853 3.888853 Created orthogonal box = (0 0 0) to (3.888853 3.888853 3.888853) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.888853 3.888853 3.888853) 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-XXXXXXPq8pFK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.888853 0 3.888853 0 3.888853 -1.3921305 54799.165 54799.165 54799.165 54799.165 54799.165 -1.7012907e-12 7.7503244e-12 3.9696783e-12 Loop time of 7.62e-07 on 1 procs for 0 steps with 2 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.696065259682515 eV/atom OMP_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 = 3.840964 3.840964 3.840964 Created orthogonal box = (0 0 0) to (3.840964 3.840964 3.840964) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.840964 3.840964 3.840964) 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-XXXXXXTPLaoN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.840964 0 3.840964 0 3.840964 -1.3132231 63204.008 63204.008 63204.008 63204.008 63204.008 -3.9238274e-13 -5.885741e-12 -3.9238274e-13 Loop time of 1.011e-06 on 1 procs for 0 steps with 2 atoms 197.8% 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 | | 1.011e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.656611560085085 eV/atom OMP_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 = 3.79077 3.79077 3.79077 Created orthogonal box = (0 0 0) to (3.79077 3.79077 3.79077) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.79077 3.79077 3.79077) 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-XXXXXXCXVnqL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.79077 0 3.79077 0 3.79077 -1.2200987 73165.104 73165.104 73165.104 73165.104 73165.104 0 0 -3.2654142e-12 Loop time of 8.81e-07 on 1 procs for 0 steps with 2 atoms 113.5% 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 | | 8.81e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.610049340770295 eV/atom OMP_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 = 3.738038 3.738038 3.738038 Created orthogonal box = (0 0 0) to (3.738038 3.738038 3.738038) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.738038 3.738038 3.738038) 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-XXXXXXBAKo7J/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.738038 0 3.738038 0 3.738038 -1.1094373 85430.756 85430.756 85430.756 85430.756 85430.756 1.2770877e-12 -1.7027836e-12 -2.5541754e-12 Loop time of 8.32e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.55471866826483 eV/atom OMP_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 = 3.682498 3.682498 3.682498 Created orthogonal box = (0 0 0) to (3.682498 3.682498 3.682498) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.682498 3.682498 3.682498) 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-XXXXXXjzTLGN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.682498 0 3.682498 0 3.682498 -0.97633136 101157.35 101157.35 101157.35 101157.35 101157.35 1.7809964e-12 2.2707704e-11 2.7160195e-11 Loop time of 9.62e-07 on 1 procs for 0 steps with 2 atoms 104.0% 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 | | 9.62e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.488165677601684 eV/atom OMP_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 = 3.623833 3.623833 3.623833 Created orthogonal box = (0 0 0) to (3.623833 3.623833 3.623833) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.623833 3.623833 3.623833) 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-XXXXXXHKHWdO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.239 | 3.239 | 3.239 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.623833 0 3.623833 0 3.623833 -0.81340492 120497.18 120497.18 120497.18 120497.18 120497.18 2.000307e-12 2.8179508e-11 3.5917922e-11 Loop time of 9.92e-07 on 1 procs for 0 steps with 2 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.406702460547621 eV/atom OMP_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 = 3.561672 3.561672 3.561672 Created orthogonal box = (0 0 0) to (3.561672 3.561672 3.561672) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.561672 3.561672 3.561672) 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-XXXXXXi31NWK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.561672 0 3.561672 0 3.561672 -0.61983089 141272.47 141272.47 141272.47 141272.47 141272.47 6.3975279e-12 1.4763526e-12 -2.6328288e-11 Loop time of 9.42e-07 on 1 procs for 0 steps with 2 atoms 106.2% 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 | | 9.42e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.309915443788661 eV/atom OMP_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 = 3.49557 3.49557 3.49557 Created orthogonal box = (0 0 0) to (3.49557 3.49557 3.49557) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.49557 3.49557 3.49557) 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-XXXXXXGvkfQK/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.49557 0 3.49557 0 3.49557 -0.37892522 172637.63 172637.63 172637.63 172637.63 172637.63 -9.6304885e-12 -9.890772e-12 3.2795718e-11 Loop time of 9.41e-07 on 1 procs for 0 steps with 2 atoms 212.5% 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 | | 9.41e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.18946261200658 eV/atom OMP_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 = 3.424994 3.424994 3.424994 Created orthogonal box = (0 0 0) to (3.424994 3.424994 3.424994) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.424994 3.424994 3.424994) 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-XXXXXXM0acNM/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.424994 0 3.424994 0 3.424994 -0.076877742 210722.23 210722.23 210722.23 210722.23 210722.23 -3.3204918e-12 -3.6525409e-11 -2.6010519e-11 Loop time of 9.92e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0384388712326773 eV/atom OMP_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 = 3.349294 3.349294 3.349294 Created orthogonal box = (0 0 0) to (3.349294 3.349294 3.349294) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.349294 3.349294 3.349294) 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-XXXXXXghkbEM/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.349294 0 3.349294 0 3.349294 0.30531523 261140.79 261140.79 261140.79 261140.79 261140.79 1.5386652e-11 2.9589716e-11 3.6691247e-11 Loop time of 1.172e-06 on 1 procs for 0 steps with 2 atoms 170.6% 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 | | 1.172e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.152657613179455 eV/atom OMP_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 = 3.267668 3.267668 3.267668 Created orthogonal box = (0 0 0) to (3.267668 3.267668 3.267668) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.267668 3.267668 3.267668) 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-XXXXXXq1aa3J/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.267668 0 3.267668 0 3.267668 0.79456393 326350.62 326350.62 326350.62 326350.62 326350.62 1.7843287e-11 -1.0196164e-11 -1.7843287e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.397281967355959 eV/atom OMP_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 = 3.179108 3.179108 3.179108 Created orthogonal box = (0 0 0) to (3.179108 3.179108 3.179108) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.179108 3.179108 3.179108) 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-XXXXXXBOqOQL/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.179108 0 3.179108 0 3.179108 1.4293572 415240.02 415240.02 415240.02 415240.02 415240.02 -2.0760414e-11 -9.9649987e-11 -2.7680552e-12 Loop time of 9.72e-07 on 1 procs for 0 steps with 2 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.714678615160935 eV/atom OMP_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 = 3.082326 3.082326 3.082326 Created orthogonal box = (0 0 0) to (3.082326 3.082326 3.082326) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.082326 3.082326 3.082326) 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-XXXXXXXPwwSN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.24 | 3.24 | 3.24 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.082326 0 3.082326 0 3.082326 2.2778381 550094.91 550094.91 550094.91 550094.91 550094.91 6.0741411e-12 -1.032604e-10 3.0370706e-11 Loop time of 9.72e-07 on 1 procs for 0 steps with 2 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.13891904591751 eV/atom OMP_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 = 2.975637 2.975637 2.975637 Created orthogonal box = (0 0 0) to (2.975637 2.975637 2.975637) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.975637 2.975637 2.975637) 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-XXXXXXrvq5rN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.277 | 3.277 | 3.277 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.975637 0 2.975637 0 2.975637 3.4773376 778144.38 778144.38 778144.38 778144.38 778144.38 -4.3882776e-11 1.0126794e-10 2.7004785e-11 Loop time of 1.002e-06 on 1 procs for 0 steps with 2 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.73866880706269 eV/atom OMP_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 = 2.85678 2.85678 2.85678 Created orthogonal box = (0 0 0) to (2.85678 2.85678 2.85678) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.85678 2.85678 2.85678) 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-XXXXXXsgLMVM/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.277 | 3.277 | 3.277 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.85678 0 2.85678 0 2.85678 5.3067751 1194710.4 1194710.4 1194710.4 1194710.4 1194710.4 9.9182157e-11 -1.2207035e-10 -6.866457e-11 Loop time of 1.623e-06 on 1 procs for 0 steps with 2 atoms 246.5% 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 | | 1.623e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.6533875639422 eV/atom OMP_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 = 2.722617 2.722617 2.722617 Created orthogonal box = (0 0 0) to (2.722617 2.722617 2.722617) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.722617 2.722617 2.722617) 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-XXXXXXmucwpO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.277 | 3.277 | 3.277 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.722617 0 2.722617 0 2.722617 8.3129021 1941114 1941114 1941114 1941114 1941114 4.461963e-11 7.9323787e-11 -9.089184e-11 Loop time of 9.02e-07 on 1 procs for 0 steps with 2 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.15645104433382 eV/atom OMP_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 = 2.568616 2.568616 2.568616 Created orthogonal box = (0 0 0) to (2.568616 2.568616 2.568616) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.568616 2.568616 2.568616) 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-XXXXXXrGDp3K/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.28 | 3.28 | 3.28 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.568616 0 2.568616 0 2.568616 13.396786 3199100.2 3199100.2 3199100.2 3199100.2 3199100.2 -1.4628774e-10 1.0758381e-10 -2.6239953e-12 Loop time of 8.62e-07 on 1 procs for 0 steps with 2 atoms 232.0% 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 | | 8.62e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 169 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.69839322266265 eV/atom OMP_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 = 2.387873 2.387873 2.387873 Created orthogonal box = (0 0 0) to (2.387873 2.387873 2.387873) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.387873 2.387873 2.387873) 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-XXXXXX2iLSzN/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.28 | 3.28 | 3.28 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.387873 0 2.387873 0 2.387873 22.114369 5403611.6 5403611.6 5403611.6 5403611.6 5403611.6 1.0778067e-10 5.6503197e-10 7.5773074e-10 Loop time of 8.91e-07 on 1 procs for 0 steps with 2 atoms 112.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458 Ave neighs/atom = 229 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 11.0571845716726 eV/atom OMP_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 = 2.16911 2.16911 2.16911 Created orthogonal box = (0 0 0) to (2.16911 2.16911 2.16911) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.16911 2.16911 2.16911) 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-XXXXXXRbFnfO/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 = 9.0273 ghost atom cutoff = 9.0273 binsize = 4.51365, 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) = 3.333 | 3.333 | 3.333 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.16911 0 2.16911 0 2.16911 38.19541 10582222 10582222 10582222 10582222 10582222 2.0806031e-10 2.9324521e-09 1.9084904e-09 Loop time of 9.62e-07 on 1 procs for 0 steps with 2 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608 Ave neighs/atom = 304 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 19.0977048150502 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:05