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 = 4.94006 4.94006 4.94006 Created orthogonal box = (0 0 0) to (4.94006 4.94006 4.94006) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (4.94006 4.94006 4.94006) 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-XXXXXXZZvmBS/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) = 3.206 | 3.206 | 3.206 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 4.94006 0 4.94006 0 4.94006 -0.15845029 -7754.2852 -7754.2852 -7754.2852 -7754.2852 -7754.2852 0 0 0 Loop time of 2.054e-06 on 1 procs for 0 steps with 1 atoms 146.1% 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 | | 2.054e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.158450286535739 eV/atom OMP_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 = 4.609057 4.609057 4.609057 Created orthogonal box = (0 0 0) to (4.609057 4.609057 4.609057) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (4.609057 4.609057 4.609057) 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-XXXXXXuphmSR/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) = 3.206 | 3.206 | 3.206 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 4.609057 0 4.609057 0 4.609057 -0.27812227 -8530.6364 -8530.6364 -8530.6364 -8530.6364 -8530.6364 0 0 0 Loop time of 7.32e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.278122270612711 eV/atom OMP_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 = 4.403915 4.403915 4.403915 Created orthogonal box = (0 0 0) to (4.403915 4.403915 4.403915) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (4.403915 4.403915 4.403915) 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-XXXXXXQu1eiU/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 4.403915 0 4.403915 0 4.403915 -0.33998522 -7094.5628 -7094.5628 -7094.5628 -7094.5628 -7094.5628 0 0 0 Loop time of 1.203e-06 on 1 procs for 0 steps with 1 atoms 83.1% 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 | | 1.203e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.339985224912451 eV/atom OMP_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 = 4.254868 4.254868 4.254868 Created orthogonal box = (0 0 0) to (4.254868 4.254868 4.254868) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (4.254868 4.254868 4.254868) 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-XXXXXXvNGTjV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 4.254868 0 4.254868 0 4.254868 -0.37280489 -5340.5816 -5340.5816 -5340.5816 -5340.5816 -5340.5816 0 0 0 Loop time of 1.213e-06 on 1 procs for 0 steps with 1 atoms 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.213e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.372804888925874 eV/atom OMP_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 = 4.137735 4.137735 4.137735 Created orthogonal box = (0 0 0) to (4.137735 4.137735 4.137735) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (4.137735 4.137735 4.137735) 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-XXXXXXdBoq8R/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 4.137735 0 4.137735 0 4.137735 -0.39489352 -5595.816 -5595.816 -5595.816 -5595.816 -5595.816 0 0 0 Loop time of 8.52e-07 on 1 procs for 0 steps with 1 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.394893518348795 eV/atom OMP_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 = 4.041231 4.041231 4.041231 Created orthogonal box = (0 0 0) to (4.041231 4.041231 4.041231) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (4.041231 4.041231 4.041231) 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-XXXXXXqUgD3U/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 4.041231 0 4.041231 0 4.041231 -0.41221057 -6023.7258 -6023.7258 -6023.7258 -6023.7258 -6023.7258 0 0 0 Loop time of 9.51e-07 on 1 procs for 0 steps with 1 atoms 210.3% 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 | | 9.51e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.412210573277704 eV/atom OMP_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 = 3.959166 3.959166 3.959166 Created orthogonal box = (0 0 0) to (3.959166 3.959166 3.959166) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.959166 3.959166 3.959166) 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-XXXXXXlwj8lT/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.959166 0 3.959166 0 3.959166 -0.42833047 -7243.7539 -7243.7539 -7243.7539 -7243.7539 -7243.7539 0 0 0 Loop time of 1.142e-06 on 1 procs for 0 steps with 1 atoms 87.6% 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 | | 1.142e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.428330474021814 eV/atom OMP_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 = 3.887776 3.887776 3.887776 Created orthogonal box = (0 0 0) to (3.887776 3.887776 3.887776) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.887776 3.887776 3.887776) 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-XXXXXXkoMYAT/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.887776 0 3.887776 0 3.887776 -0.44496397 -9049.0771 -9049.0771 -9049.0771 -9049.0771 -9049.0771 0 0 0 Loop time of 1.623e-06 on 1 procs for 0 steps with 1 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 | | 1.623e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.444963973762036 eV/atom OMP_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 = 3.824602 3.824602 3.824602 Created orthogonal box = (0 0 0) to (3.824602 3.824602 3.824602) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.824602 3.824602 3.824602) 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-XXXXXXrZDFjS/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.824602 0 3.824602 0 3.824602 -0.46267971 -11177.151 -11177.151 -11177.151 -11177.151 -11177.151 0 0 0 Loop time of 8.11e-07 on 1 procs for 0 steps with 1 atoms 246.6% 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 | | 8.11e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.462679706433123 eV/atom OMP_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 = 3.767945 3.767945 3.767945 Created orthogonal box = (0 0 0) to (3.767945 3.767945 3.767945) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.767945 3.767945 3.767945) 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-XXXXXX4ZK1wU/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.767945 0 3.767945 0 3.767945 -0.48141241 -13365.276 -13365.276 -13365.276 -13365.276 -13365.276 0 0 0 Loop time of 8.41e-07 on 1 procs for 0 steps with 1 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.481412411164144 eV/atom OMP_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 = 3.716586 3.716586 3.716586 Created orthogonal box = (0 0 0) to (3.716586 3.716586 3.716586) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.716586 3.716586 3.716586) 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-XXXXXX6lfCZV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.716586 0 3.716586 0 3.716586 -0.50077496 -15383.964 -15383.964 -15383.964 -15383.964 -15383.964 0 0 0 Loop time of 8.21e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.500774963151046 eV/atom OMP_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 = 3.669619 3.669619 3.669619 Created orthogonal box = (0 0 0) to (3.669619 3.669619 3.669619) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.669619 3.669619 3.669619) 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-XXXXXXVQQ48U/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.669619 0 3.669619 0 3.669619 -0.52025214 -17052.304 -17052.304 -17052.304 -17052.304 -17052.304 0 0 0 Loop time of 8.31e-07 on 1 procs for 0 steps with 1 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.520252142229508 eV/atom OMP_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 = 3.626351 3.626351 3.626351 Created orthogonal box = (0 0 0) to (3.626351 3.626351 3.626351) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.626351 3.626351 3.626351) 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-XXXXXXQEeOmU/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.626351 0 3.626351 0 3.626351 -0.53931475 -18240.741 -18240.741 -18240.741 -18240.741 -18240.741 0 0 0 Loop time of 8.22e-07 on 1 procs for 0 steps with 1 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.539314750867223 eV/atom OMP_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 = 3.586241 3.586241 3.586241 Created orthogonal box = (0 0 0) to (3.586241 3.586241 3.586241) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.586241 3.586241 3.586241) 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-XXXXXXmCVuVT/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.586241 0 3.586241 0 3.586241 -0.55748056 -18866.559 -18866.559 -18866.559 -18866.559 -18866.559 0 0 0 Loop time of 8.42e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.55748055899253 eV/atom OMP_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 = 3.548861 3.548861 3.548861 Created orthogonal box = (0 0 0) to (3.548861 3.548861 3.548861) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.548861 3.548861 3.548861) 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-XXXXXXTei00R/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.548861 0 3.548861 0 3.548861 -0.57434187 -18886.157 -18886.157 -18886.157 -18886.157 -18886.157 0 0 0 Loop time of 6.51e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.574341874921698 eV/atom OMP_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 = 3.513861 3.513861 3.513861 Created orthogonal box = (0 0 0) to (3.513861 3.513861 3.513861) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.513861 3.513861 3.513861) 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-XXXXXXLdKHYR/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.513861 0 3.513861 0 3.513861 -0.58957746 -18286.516 -18286.516 -18286.516 -18286.516 -18286.516 0 0 0 Loop time of 6.71e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.589577459963631 eV/atom OMP_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 = 3.480957 3.480957 3.480957 Created orthogonal box = (0 0 0) to (3.480957 3.480957 3.480957) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.480957 3.480957 3.480957) 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-XXXXXXNdelzR/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.480957 0 3.480957 0 3.480957 -0.60294654 -17077.077 -17077.077 -17077.077 -17077.077 -17077.077 0 0 0 Loop time of 6.41e-07 on 1 procs for 0 steps with 1 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.602946541886506 eV/atom OMP_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 = 3.449912 3.449912 3.449912 Created orthogonal box = (0 0 0) to (3.449912 3.449912 3.449912) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.449912 3.449912 3.449912) 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-XXXXXXvcsz5R/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.449912 0 3.449912 0 3.449912 -0.61472609 -16426.837 -16426.837 -16426.837 -16426.837 -16426.837 0 0 2.0306628e-12 Loop time of 5.91e-07 on 1 procs for 0 steps with 1 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.614726087744586 eV/atom OMP_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 = 3.420527 3.420527 3.420527 Created orthogonal box = (0 0 0) to (3.420527 3.420527 3.420527) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.420527 3.420527 3.420527) 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-XXXXXXTiGI5U/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.420527 0 3.420527 0 3.420527 -0.62481012 -14540.427 -14540.427 -14540.427 -14540.427 -14540.427 0 0 -1.2500692e-12 Loop time of 6.92e-07 on 1 procs for 0 steps with 1 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.624810123614613 eV/atom OMP_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 = 3.392633 3.392633 3.392633 Created orthogonal box = (0 0 0) to (3.392633 3.392633 3.392633) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.392633 3.392633 3.392633) 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-XXXXXX2G37DS/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.392633 0 3.392633 0 3.392633 -0.63295607 -12249.551 -12249.551 -12249.551 -12249.551 -12249.551 0 0 -1.4235082e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 1 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.632956065590868 eV/atom OMP_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 = 3.366087 3.366087 3.366087 Created orthogonal box = (0 0 0) to (3.366087 3.366087 3.366087) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.366087 3.366087 3.366087) 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-XXXXXXZkfJFR/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.366087 0 3.366087 0 3.366087 -0.63918237 -9604.3411 -9604.3411 -9604.3411 -9604.3411 -9604.3411 0 0 1.4574531e-12 Loop time of 1.042e-06 on 1 procs for 0 steps with 1 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.639182367456243 eV/atom OMP_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 = 3.340764 3.340764 3.340764 Created orthogonal box = (0 0 0) to (3.340764 3.340764 3.340764) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.340764 3.340764 3.340764) 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-XXXXXX99z6CV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.340764 0 3.340764 0 3.340764 -0.64353724 -6652.5526 -6652.5526 -6652.5526 -6652.5526 -6652.5526 0 0 1.789017e-12 Loop time of 1.072e-06 on 1 procs for 0 steps with 1 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.643537241114558 eV/atom OMP_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 = 3.316556 3.316556 3.316556 Created orthogonal box = (0 0 0) to (3.316556 3.316556 3.316556) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.316556 3.316556 3.316556) 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-XXXXXXzgGeKV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.316556 0 3.316556 0 3.316556 -0.64608921 -3438.0613 -3438.0613 -3438.0613 -3438.0613 -3438.0613 0 0 0 Loop time of 1.072e-06 on 1 procs for 0 steps with 1 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.646089210825598 eV/atom OMP_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 = 3.29337 3.29337 3.29337 Created orthogonal box = (0 0 0) to (3.29337 3.29337 3.29337) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.29337 3.29337 3.29337) 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-XXXXXXksCIsT/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.29337 0 3.29337 0 3.29337 -0.64692017 -0.011520277 -0.011520277 -0.011520277 -0.011520277 -0.011520277 0 0 3.1122826e-13 Loop time of 8.52e-07 on 1 procs for 0 steps with 1 atoms 117.4% 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 | | 8.52e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.646920169385422 eV/atom OMP_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 = 3.26993 3.26993 3.26993 Created orthogonal box = (0 0 0) to (3.26993 3.26993 3.26993) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.26993 3.26993 3.26993) 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-XXXXXXGcE7zV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.26993 0 3.26993 0 3.26993 -0.64603084 3831.7117 3831.7117 3831.7117 3831.7117 3831.7117 0 0 1.907816e-12 Loop time of 1.152e-06 on 1 procs for 0 steps with 1 atoms 86.8% 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 | | 1.152e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.646030843236296 eV/atom OMP_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 = 3.245774 3.245774 3.245774 Created orthogonal box = (0 0 0) to (3.245774 3.245774 3.245774) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.245774 3.245774 3.245774) 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-XXXXXXI46KZV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.245774 0 3.245774 0 3.245774 -0.64317157 8154.257 8154.257 8154.257 8154.257 8154.257 0 0 -6.5024312e-13 Loop time of 8.01e-07 on 1 procs for 0 steps with 1 atoms 124.8% 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 | | 8.01e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.643171566731719 eV/atom OMP_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 = 3.220859 3.220859 3.220859 Created orthogonal box = (0 0 0) to (3.220859 3.220859 3.220859) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.220859 3.220859 3.220859) 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-XXXXXXPLg7rU/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.220859 0 3.220859 0 3.220859 -0.63802963 13011.713 13011.713 13011.713 13011.713 13011.713 0 0 -1.3309001e-12 Loop time of 1.673e-06 on 1 procs for 0 steps with 1 atoms 119.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.673e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.638029632888168 eV/atom OMP_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 = 3.195134 3.195134 3.195134 Created orthogonal box = (0 0 0) to (3.195134 3.195134 3.195134) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.195134 3.195134 3.195134) 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-XXXXXXdUmGhS/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.195134 0 3.195134 0 3.195134 -0.63025127 18459.014 18459.014 18459.014 18459.014 18459.014 0 0 0 Loop time of 8.62e-07 on 1 procs for 0 steps with 1 atoms 116.0% 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 40 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.6302512667433 eV/atom OMP_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 = 3.168545 3.168545 3.168545 Created orthogonal box = (0 0 0) to (3.168545 3.168545 3.168545) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.168545 3.168545 3.168545) 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-XXXXXX7A2VZV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.168545 0 3.168545 0 3.168545 -0.61943304 24566.045 24566.045 24566.045 24566.045 24566.045 0 0 -1.3979156e-12 Loop time of 8.02e-07 on 1 procs for 0 steps with 1 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.619433037581802 eV/atom OMP_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 = 3.141033 3.141033 3.141033 Created orthogonal box = (0 0 0) to (3.141033 3.141033 3.141033) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.141033 3.141033 3.141033) 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-XXXXXXweoZJR/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.141033 0 3.141033 0 3.141033 -0.60510873 31424.984 31424.984 31424.984 31424.984 31424.984 0 0 -1.4349709e-12 Loop time of 6.62e-07 on 1 procs for 0 steps with 1 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.605108734736879 eV/atom OMP_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 = 3.11253 3.11253 3.11253 Created orthogonal box = (0 0 0) to (3.11253 3.11253 3.11253) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.11253 3.11253 3.11253) 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-XXXXXX2PJ4uR/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.11253 0 3.11253 0 3.11253 -0.58672849 39160.944 39160.944 39160.944 39160.944 39160.944 0 0 0 Loop time of 1.132e-06 on 1 procs for 0 steps with 1 atoms 176.7% 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 | | 1.132e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.586728491297343 eV/atom OMP_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 = 3.082962 3.082962 3.082962 Created orthogonal box = (0 0 0) to (3.082962 3.082962 3.082962) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.082962 3.082962 3.082962) 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-XXXXXXIBh7TV/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.082962 0 3.082962 0 3.082962 -0.56363349 47944.2 47944.2 47944.2 47944.2 47944.2 0 0 1.5175957e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 1 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.563633486529049 eV/atom OMP_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 = 3.052248 3.052248 3.052248 Created orthogonal box = (0 0 0) to (3.052248 3.052248 3.052248) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.052248 3.052248 3.052248) 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-XXXXXXWsonqU/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.052248 0 3.052248 0 3.052248 -0.53501914 58007.204 58007.204 58007.204 58007.204 58007.204 0 0 0 Loop time of 1.012e-06 on 1 procs for 0 steps with 1 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.535019141751119 eV/atom OMP_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 = 3.020294 3.020294 3.020294 Created orthogonal box = (0 0 0) to (3.020294 3.020294 3.020294) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (3.020294 3.020294 3.020294) 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-XXXXXXgmMo9T/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) = 3.238 | 3.238 | 3.238 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.020294 0 3.020294 0 3.020294 -0.49987843 69668.211 69668.211 69668.211 69668.211 69668.211 0 0 0 Loop time of 1.012e-06 on 1 procs for 0 steps with 1 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.499878429712837 eV/atom OMP_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 = 2.986996 2.986996 2.986996 Created orthogonal box = (0 0 0) to (2.986996 2.986996 2.986996) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.986996 2.986996 2.986996) 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-XXXXXXvtKLaT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.986996 0 2.986996 0 2.986996 -0.45728193 82023.83 82023.83 82023.83 82023.83 82023.83 0 0 0 Loop time of 1.202e-06 on 1 procs for 0 steps with 1 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.457281926246323 eV/atom OMP_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 = 2.952237 2.952237 2.952237 Created orthogonal box = (0 0 0) to (2.952237 2.952237 2.952237) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.952237 2.952237 2.952237) 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-XXXXXXTh7sOT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.952237 0 2.952237 0 2.952237 -0.40585747 97553.254 97553.254 97553.254 97553.254 97553.254 0 0 0 Loop time of 9.82e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.405857468729556 eV/atom OMP_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 = 2.915882 2.915882 2.915882 Created orthogonal box = (0 0 0) to (2.915882 2.915882 2.915882) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.915882 2.915882 2.915882) 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-XXXXXXA49nFS/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.915882 0 2.915882 0 2.915882 -0.34340759 116072.66 116072.66 116072.66 116072.66 116072.66 0 0 -3.5874079e-12 Loop time of 8.42e-07 on 1 procs for 0 steps with 1 atoms 475.1% 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 | | 8.42e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.343407592705615 eV/atom OMP_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 = 2.877776 2.877776 2.877776 Created orthogonal box = (0 0 0) to (2.877776 2.877776 2.877776) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.877776 2.877776 2.877776) 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-XXXXXXn2EJvS/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.877776 0 2.877776 0 2.877776 -0.2674069 138425.94 138425.94 138425.94 138425.94 138425.94 0 0 0 Loop time of 1.423e-06 on 1 procs for 0 steps with 1 atoms 140.5% 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 | | 1.423e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.267406903319911 eV/atom OMP_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 = 2.837745 2.837745 2.837745 Created orthogonal box = (0 0 0) to (2.837745 2.837745 2.837745) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.837745 2.837745 2.837745) 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-XXXXXXa4f9AS/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.837745 0 2.837745 0 2.837745 -0.17456999 165710.07 165710.07 165710.07 165710.07 165710.07 0 0 3.891979e-12 Loop time of 9.32e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73 ave 73 max 73 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.174569987608106 eV/atom OMP_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 = 2.795581 2.795581 2.795581 Created orthogonal box = (0 0 0) to (2.795581 2.795581 2.795581) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.795581 2.795581 2.795581) 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-XXXXXXHOvIrT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.795581 0 2.795581 0 2.795581 -0.060569547 199367.96 199367.96 199367.96 199367.96 199367.96 0 0 0 Loop time of 1.051e-06 on 1 procs for 0 steps with 1 atoms 190.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.051e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73 ave 73 max 73 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.060569547167812 eV/atom OMP_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 = 2.751045 2.751045 2.751045 Created orthogonal box = (0 0 0) to (2.751045 2.751045 2.751045) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.751045 2.751045 2.751045) 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-XXXXXXnWz50T/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.751045 0 2.751045 0 2.751045 0.080308127 241320.37 241320.37 241320.37 241320.37 241320.37 0 0 0 Loop time of 1.012e-06 on 1 procs for 0 steps with 1 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73 ave 73 max 73 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0803081269723677 eV/atom OMP_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 = 2.703855 2.703855 2.703855 Created orthogonal box = (0 0 0) to (2.703855 2.703855 2.703855) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.703855 2.703855 2.703855) 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-XXXXXXniQc7U/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.703855 0 2.703855 0 2.703855 0.25570013 294197.24 294197.24 294197.24 294197.24 294197.24 0 0 -4.4992528e-12 Loop time of 8.52e-07 on 1 procs for 0 steps with 1 atoms 117.4% 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 | | 8.52e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85 Ave neighs/atom = 85 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.255700133850093 eV/atom OMP_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 = 2.653673 2.653673 2.653673 Created orthogonal box = (0 0 0) to (2.653673 2.653673 2.653673) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.653673 2.653673 2.653673) 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-XXXXXXQcyRmT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.653673 0 2.653673 0 2.653673 0.47254661 351985.71 351985.71 351985.71 351985.71 351985.71 0 0 0 Loop time of 8.82e-07 on 1 procs for 0 steps with 1 atoms 113.4% 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 | | 8.82e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85 Ave neighs/atom = 85 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.472546606782571 eV/atom OMP_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 = 2.600095 2.600095 2.600095 Created orthogonal box = (0 0 0) to (2.600095 2.600095 2.600095) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.600095 2.600095 2.600095) 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-XXXXXXycdkRT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.600095 0 2.600095 0 2.600095 0.74211831 429247.42 429247.42 429247.42 429247.42 429247.42 0 0 0 Loop time of 1.033e-06 on 1 procs for 0 steps with 1 atoms 96.8% 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 | | 1.033e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89 Ave neighs/atom = 89 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.742118313483642 eV/atom OMP_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 = 2.542627 2.542627 2.542627 Created orthogonal box = (0 0 0) to (2.542627 2.542627 2.542627) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.542627 2.542627 2.542627) 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-XXXXXXGv7hMV/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.542627 0 2.542627 0 2.542627 1.0807276 525778.09 525778.09 525778.09 525778.09 525778.09 0 0 0 Loop time of 8.62e-07 on 1 procs for 0 steps with 1 atoms 116.0% 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89 Ave neighs/atom = 89 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.08072763343834 eV/atom OMP_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 = 2.480659 2.480659 2.480659 Created orthogonal box = (0 0 0) to (2.480659 2.480659 2.480659) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.480659 2.480659 2.480659) 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-XXXXXXF9QGwT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.480659 0 2.480659 0 2.480659 1.5088328 648495.55 648495.55 648495.55 648495.55 648495.55 0 0 0 Loop time of 1.073e-06 on 1 procs for 0 steps with 1 atoms 93.2% 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 | | 1.073e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101 Ave neighs/atom = 101 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.5088328381806 eV/atom OMP_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 = 2.413428 2.413428 2.413428 Created orthogonal box = (0 0 0) to (2.413428 2.413428 2.413428) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.413428 2.413428 2.413428) 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-XXXXXXPG6t7T/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.413428 0 2.413428 0 2.413428 2.0512662 796085.92 796085.92 796085.92 796085.92 796085.92 0 0 -1.1862844e-11 Loop time of 1.192e-06 on 1 procs for 0 steps with 1 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101 Ave neighs/atom = 101 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.05126620393488 eV/atom OMP_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 = 2.339955 2.339955 2.339955 Created orthogonal box = (0 0 0) to (2.339955 2.339955 2.339955) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.339955 2.339955 2.339955) 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-XXXXXXzvbSBS/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.339955 0 2.339955 0 2.339955 2.7454226 1000431.5 1000431.5 1000431.5 1000431.5 1000431.5 0 0 -1.5618905e-11 Loop time of 9.42e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125 Ave neighs/atom = 125 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.74542260025713 eV/atom OMP_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 = 2.258962 2.258962 2.258962 Created orthogonal box = (0 0 0) to (2.258962 2.258962 2.258962) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.258962 2.258962 2.258962) 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-XXXXXXacseYT/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) = 3.274 | 3.274 | 3.274 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.258962 0 2.258962 0 2.258962 3.6598033 1300062 1300062 1300062 1300062 1300062 0 0 3.8577477e-12 Loop time of 1.092e-06 on 1 procs for 0 steps with 1 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125 Ave neighs/atom = 125 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.65980328839356 eV/atom OMP_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 = 2.16873 2.16873 2.16873 Created orthogonal box = (0 0 0) to (2.16873 2.16873 2.16873) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.16873 2.16873 2.16873) 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-XXXXXXVfDJwU/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) = 3.319 | 3.319 | 3.319 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.16873 0 2.16873 0 2.16873 4.9235179 1795193.8 1795193.8 1795193.8 1795193.8 1795193.8 0 0 -8.7191496e-12 Loop time of 1.152e-06 on 1 procs for 0 steps with 1 atoms 86.8% 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 | | 1.152e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152 ave 152 max 152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.92351793315197 eV/atom OMP_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 = 2.066879 2.066879 2.066879 Created orthogonal box = (0 0 0) to (2.066879 2.066879 2.066879) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (2.066879 2.066879 2.066879) 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-XXXXXXvhaleV/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) = 3.319 | 3.319 | 3.319 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.066879 0 2.066879 0 2.066879 6.8067597 2698612.9 2698612.9 2698612.9 2698612.9 2698612.9 0 0 0 Loop time of 9.02e-07 on 1 procs for 0 steps with 1 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182 ave 182 max 182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182 Ave neighs/atom = 182 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.80675970437033 eV/atom OMP_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 = 1.949968 1.949968 1.949968 Created orthogonal box = (0 0 0) to (1.949968 1.949968 1.949968) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (1.949968 1.949968 1.949968) 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-XXXXXX3J4rfV/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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.319 | 3.319 | 3.319 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 1.949968 0 1.949968 0 1.949968 9.8782989 4429774.2 4429774.2 4429774.2 4429774.2 4429774.2 0 0 5.397848e-11 Loop time of 9.82e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218 Ave neighs/atom = 218 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 9.87829889659404 eV/atom OMP_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 = 1.812756 1.812756 1.812756 Created orthogonal box = (0 0 0) to (1.812756 1.812756 1.812756) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (1.812756 1.812756 1.812756) 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-XXXXXXCi7GVS/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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.319 | 3.319 | 3.319 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 1.812756 0 1.812756 0 1.812756 15.255838 7736752.6 7736752.6 7736752.6 7736752.6 7736752.6 0 0 1.2605576e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242 Ave neighs/atom = 242 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 15.2558377141305 eV/atom OMP_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 = 1.64668 1.64668 1.64668 Created orthogonal box = (0 0 0) to (1.64668 1.64668 1.64668) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0 0 0) to (1.64668 1.64668 1.64668) 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-XXXXXXRBkb6T/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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.372 | 3.372 | 3.372 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 1.64668 0 1.64668 0 1.64668 25.252306 14797568 14797568 14797568 14797568 14797568 0 0 3.4857883e-10 Loop time of 8.62e-07 on 1 procs for 0 steps with 1 atoms 116.0% 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: 1 ave 1 max 1 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: 369 ave 369 max 369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369 Ave neighs/atom = 369 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 25.2523059315442 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:08