LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4875400 5.4875400 5.4875400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4875400 5.4875400 5.4875400) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4875400 5.4875400 5.4875400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_856295952425_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 5.48754 0 5.48754 0 5.48754 -2.5545895 -111269.5 -111269.5 -111269.5 -111269.5 -111269.5 -5.382171e-13 0 -2.1528684e-12 Loop time of 3.214e-06 on 1 procs for 0 steps with 4 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 | | 3.214e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.638647372640635 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.1198550 5.1198550 5.1198550 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1198550 5.1198550 5.1198550) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1198550 5.1198550 5.1198550) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 5.119855 0 5.119855 0 5.119855 -4.8504762 -123664.69 -123664.69 -123664.69 -123664.69 -123664.69 1.9881029e-12 0 0 Loop time of 2.439e-06 on 1 procs for 0 steps with 4 atoms 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.439e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.21261905676937 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.8919780 4.8919780 4.8919780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8919780 4.8919780 4.8919780) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8919780 4.8919780 4.8919780) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.891978 0 4.891978 0 4.891978 -6.3388234 -163217.57 -163217.57 -163217.57 -163217.57 -163217.57 5.3178385e-12 0 0 Loop time of 2.087e-06 on 1 procs for 0 steps with 4 atoms 95.8% 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 | | 2.087e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.58470586079687 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.7264130 4.7264130 4.7264130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7264130 4.7264130 4.7264130) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7264130 4.7264130 4.7264130) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.726413 0 4.726413 0 4.726413 -7.7114631 -225718.11 -225718.11 -225718.11 -225718.11 -225718.11 8.4235583e-13 5.054135e-12 5.054135e-12 Loop time of 2.062e-06 on 1 procs for 0 steps with 4 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.062e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.92786577843141 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.5962990 4.5962990 4.5962990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5962990 4.5962990 4.5962990) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5962990 4.5962990 4.5962990) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.596299 0 4.596299 0 4.596299 -9.0824369 -291625.3 -291625.3 -291625.3 -291625.3 -291625.3 -1.8318747e-12 0 0 Loop time of 3.26e-06 on 1 procs for 0 steps with 4 atoms 61.3% 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 | | 3.26e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.2706092312766 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.4891000 4.4891000 4.4891000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4891000 4.4891000 4.4891000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4891000 4.4891000 4.4891000) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.4891 0 4.4891 0 4.4891 -10.368691 -325590.18 -325590.18 -325590.18 -325590.18 -325590.18 7.8650727e-12 1.1797609e-11 1.1797609e-11 Loop time of 2.192e-06 on 1 procs for 0 steps with 4 atoms 91.2% 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 | | 2.192e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.592172710365 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.3979410 4.3979410 4.3979410 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3979410 4.3979410 4.3979410) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3979410 4.3979410 4.3979410) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.397941 0 4.397941 0 4.397941 -11.485702 -333948.62 -333948.62 -333948.62 -333948.62 -333948.62 1.0455442e-11 1.254653e-11 1.254653e-11 Loop time of 1.983e-06 on 1 procs for 0 steps with 4 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.983e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.8714254555059 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.3186400 4.3186400 4.3186400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3186400 4.3186400 4.3186400) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3186400 4.3186400 4.3186400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.31864 0 4.31864 0 4.31864 -12.417568 -323928.42 -323928.42 -323928.42 -323928.42 -323928.42 -7.9256373e-12 1.5509168e-11 5.0783415e-12 Loop time of 2.132e-06 on 1 procs for 0 steps with 4 atoms 93.8% 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 | | 2.132e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.1043920174263 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.2484640 4.2484640 4.2484640 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2484640 4.2484640 4.2484640) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2484640 4.2484640 4.2484640) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.248464 0 4.248464 0 4.248464 -13.173358 -300512.94 -300512.94 -300512.94 -300512.94 -300512.94 1.0924386e-11 -2.7919763e-13 1.2546904e-12 Loop time of 2.0091e-05 on 1 procs for 0 steps with 4 atoms 10.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.009e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.29333944032925 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.1855290 4.1855290 4.1855290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1855290 4.1855290 4.1855290) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1855290 4.1855290 4.1855290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.185529 0 4.185529 0 4.185529 -13.773773 -272467.96 -272467.96 -272467.96 -272467.96 -272467.96 1.66116e-11 1.6180438e-12 1.3432369e-12 Loop time of 2.143e-06 on 1 procs for 0 steps with 4 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 | | 2.143e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.44344327518617 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.1284780 4.1284780 4.1284780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1284780 4.1284780 4.1284780) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1284780 4.1284780 4.1284780) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.128478 0 4.128478 0 4.128478 -14.253477 -247062.79 -247062.79 -247062.79 -247062.79 -247062.79 -3.4856631e-12 -4.7150258e-12 -1.3253913e-11 Loop time of 2.145e-06 on 1 procs for 0 steps with 4 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 | | 2.145e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.56336924780095 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0763060 4.0763060 4.0763060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0763060 4.0763060 4.0763060) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0763060 4.0763060 4.0763060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.076306 0 4.076306 0 4.076306 -14.640402 -223452.75 -223452.75 -223452.75 -223452.75 -223452.75 -3.8469058e-12 3.3596311e-12 2.5158764e-12 Loop time of 2.087e-06 on 1 procs for 0 steps with 4 atoms 95.8% 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 | | 2.087e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.660100445462 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0282420 4.0282420 4.0282420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0282420 4.0282420 4.0282420) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0282420 4.0282420 4.0282420) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.028242 0 4.028242 0 4.028242 -14.954392 -201320.63 -201320.63 -201320.63 -201320.63 -201320.63 -1.7008027e-13 7.9406228e-12 3.3856604e-12 Loop time of 2.051e-06 on 1 procs for 0 steps with 4 atoms 97.5% 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 | | 2.051e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.73859809079618 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9836880 3.9836880 3.9836880 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9836880 3.9836880 3.9836880) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9836880 3.9836880 3.9836880) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.983688 0 3.983688 0 3.983688 -15.210037 -180441.33 -180441.33 -180441.33 -180441.33 -180441.33 2.5498384e-12 -5.5502948e-12 1.835444e-12 Loop time of 2.094e-06 on 1 procs for 0 steps with 4 atoms 95.5% 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 | | 2.094e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.80250915016883 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9421650 3.9421650 3.9421650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9421650 3.9421650 3.9421650) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9421650 3.9421650 3.9421650) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.942165 0 3.942165 0 3.942165 -15.418316 -160412.76 -160412.76 -160412.76 -160412.76 -160412.76 1.0207485e-12 -5.4099669e-12 -9.8161978e-12 Loop time of 2.115e-06 on 1 procs for 0 steps with 4 atoms 94.6% 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 | | 2.115e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.85457906229045 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9032860 3.9032860 3.9032860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9032860 3.9032860 3.9032860) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9032860 3.9032860 3.9032860) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.903286 0 3.903286 0 3.903286 -15.586511 -139358.93 -139358.93 -139358.93 -139358.93 -139358.93 -2.9910899e-12 4.673578e-14 1.1216587e-12 Loop time of 2.408e-06 on 1 procs for 0 steps with 4 atoms 124.6% 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 | | 2.408e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.89662783179967 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8667360 3.8667360 3.8667360 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8667360 3.8667360 3.8667360) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8667360 3.8667360 3.8667360) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.866736 0 3.866736 0 3.866736 -15.719197 -117058.24 -117058.24 -117058.24 -117058.24 -117058.24 -2.1152404e-12 -2.2354245e-12 -1.9469826e-12 Loop time of 2.43e-06 on 1 procs for 0 steps with 4 atoms 123.5% 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 | | 2.43e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.9297993072924 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8322500 3.8322500 3.8322500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8322500 3.8322500 3.8322500) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8322500 3.8322500 3.8322500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.83225 0 3.83225 0 3.83225 -15.820242 -93687.986 -93687.986 -93687.986 -93687.986 -93687.986 -4.0494213e-12 -3.6543558e-12 -6.4198143e-13 Loop time of 2.196e-06 on 1 procs for 0 steps with 4 atoms 182.1% 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 | | 2.196e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.955060436323 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.7996080 3.7996080 3.7996080 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7996080 3.7996080 3.7996080) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7996080 3.7996080 3.7996080) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.799608 0 3.799608 0 3.799608 -15.893304 -70592.921 -70592.921 -70592.921 -70592.921 -70592.921 1.4186729e-12 -8.8667055e-13 1.1273383e-12 Loop time of 1.992e-06 on 1 procs for 0 steps with 4 atoms 100.4% 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 | | 1.992e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.9733258928308 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.7686240 3.7686240 3.7686240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7686240 3.7686240 3.7686240) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7686240 3.7686240 3.7686240) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.768624 0 3.768624 0 3.768624 -15.943512 -50597.484 -50597.484 -50597.484 -50597.484 -50597.484 -8.3083e-13 3.6348812e-13 7.7890312e-13 Loop time of 2.236e-06 on 1 procs for 0 steps with 4 atoms 89.4% 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 | | 2.236e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.9858780522994 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.7391360 3.7391360 3.7391360 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7391360 3.7391360 3.7391360) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7391360 3.7391360 3.7391360) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.739136 0 3.739136 0 3.739136 -15.976186 -33704.205 -33704.205 -33704.205 -33704.205 -33704.205 -1.0633025e-12 -2.1266049e-12 -4.2532099e-13 Loop time of 1.869e-06 on 1 procs for 0 steps with 4 atoms 107.0% 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 | | 1.869e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.99404644937683 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.7110060 3.7110060 3.7110060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7110060 3.7110060 3.7110060) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7110060 3.7110060 3.7110060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.711006 0 3.711006 0 3.711006 -15.995586 -19704.166 -19704.166 -19704.166 -19704.166 -19704.166 1.1964328e-12 1.2508161e-12 -2.9910821e-13 Loop time of 2.448e-06 on 1 procs for 0 steps with 4 atoms 163.4% 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 | | 2.448e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.9988964707556 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6841160 3.6841160 3.6841160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6841160 3.6841160 3.6841160) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6841160 3.6841160 3.6841160) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.684116 0 3.684116 0 3.684116 -16.005193 -8748.3474 -8748.3474 -8748.3474 -8748.3474 -8748.3474 -2.4456449e-12 -2.8903076e-12 -2.4456449e-12 Loop time of 2.753e-06 on 1 procs for 0 steps with 4 atoms 181.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.753e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.00129814524415 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6583600 3.6583600 3.6583600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6583600 3.6583600 3.6583600) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6583600 3.6583600 3.6583600) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.65836 0 3.65836 0 3.65836 -16.008178 1.967186 1.967186 1.967186 1.967186 1.967186 9.0824136e-13 1.1920668e-12 -1.7029526e-13 Loop time of 2.093e-06 on 1 procs for 0 steps with 4 atoms 191.1% 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 | | 2.093e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.00204459129825 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6323220 3.6323220 3.6323220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6323220 3.6323220 3.6323220) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6323220 3.6323220 3.6323220) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.632322 0 3.632322 0 3.632322 -16.004302 12705.665 12705.665 12705.665 12705.665 12705.665 -2.0878058e-12 2.4357734e-12 4.4655845e-12 Loop time of 2.091e-06 on 1 procs for 0 steps with 4 atoms 95.6% 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 | | 2.091e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.0010755684745 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6054900 3.6054900 3.6054900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6054900 3.6054900 3.6054900) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6054900 3.6054900 3.6054900) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.60549 0 3.60549 0 3.60549 -15.990408 30356.668 30356.668 30356.668 30356.668 30356.668 -2.371962e-12 -1.7789715e-12 -5.9299049e-13 Loop time of 2.04e-06 on 1 procs for 0 steps with 4 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.04e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.99760202961472 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5778130 3.5778130 3.5778130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5778130 3.5778130 3.5778130) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5778130 3.5778130 3.5778130) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.577813 0 3.577813 0 3.577813 -15.962652 53612.325 53612.325 53612.325 53612.325 53612.325 -3.6411532e-12 -4.1266403e-12 -2.4274355e-12 Loop time of 1.995e-06 on 1 procs for 0 steps with 4 atoms 100.3% 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 | | 1.995e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.99066292064317 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5492370 3.5492370 3.5492370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5492370 3.5492370 3.5492370) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5492370 3.5492370 3.5492370) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.549237 0 3.549237 0 3.549237 -15.916517 83230.738 83230.738 83230.738 83230.738 83230.738 -1.2432704e-12 8.0812579e-12 6.1541887e-12 Loop time of 2.163e-06 on 1 procs for 0 steps with 4 atoms 92.5% 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 | | 2.163e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.97912928364858 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5197020 3.5197020 3.5197020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5197020 3.5197020 3.5197020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5197020 3.5197020 3.5197020) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.519702 0 3.519702 0 3.519702 -15.846848 118808.1 118808.1 118808.1 118808.1 118808.1 -1.0708588e-11 -1.6955264e-11 -6.6928675e-12 Loop time of 2.023e-06 on 1 procs for 0 steps with 4 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.023e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.96171206871515 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.4891400 3.4891400 3.4891400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4891400 3.4891400 3.4891400) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4891400 3.4891400 3.4891400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.48914 0 3.48914 0 3.48914 -15.750858 154007.11 154007.11 154007.11 154007.11 154007.11 9.4221045e-12 8.8986543e-12 1.0469005e-11 Loop time of 2.449e-06 on 1 procs for 0 steps with 4 atoms 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.449e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.93771451273527 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Lattice spacing in x,y,z = 3.4574780 3.4574780 3.4574780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4574780 3.4574780 3.4574780) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4574780 3.4574780 3.4574780) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.457478 0 3.457478 0 3.457478 -15.628584 187492.38 187492.38 187492.38 187492.38 187492.38 -1.0759258e-11 -1.2642128e-11 -6.5900455e-12 Loop time of 2.273e-06 on 1 procs for 0 steps with 4 atoms 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.273e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.90714595943982 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.4246340 3.4246340 3.4246340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4246340 3.4246340 3.4246340) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4246340 3.4246340 3.4246340) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.424634 0 3.424634 0 3.424634 -15.480471 218846.53 218846.53 218846.53 218846.53 218846.53 1.2178976e-11 8.0270526e-12 9.2726298e-12 Loop time of 2.346e-06 on 1 procs for 0 steps with 4 atoms 85.3% 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 | | 2.346e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.87011764809378 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.3905160 3.3905160 3.3905160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3905160 3.3905160 3.3905160) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3905160 3.3905160 3.3905160) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.390516 0 3.390516 0 3.390516 -15.306181 251635.14 251635.14 251635.14 251635.14 251635.14 5.1342347e-12 -1.5402704e-11 -5.7047052e-13 Loop time of 2.122e-06 on 1 procs for 0 steps with 4 atoms 94.3% 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 | | 2.122e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.82654522467897 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.3550210 3.3550210 3.3550210 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3550210 3.3550210 3.3550210) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3550210 3.3550210 3.3550210) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.355021 0 3.355021 0 3.355021 -15.100856 293584 293584 293584 293584 293584 -5.8876891e-13 7.065227e-12 6.476458e-12 Loop time of 2.271e-06 on 1 procs for 0 steps with 4 atoms 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.271e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.77521408628155 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.3180330 3.3180330 3.3180330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3180330 3.3180330 3.3180330) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3180330 3.3180330 3.3180330) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.318033 0 3.318033 0 3.318033 -14.853719 349844.91 349844.91 349844.91 349844.91 349844.91 1.0921751e-11 -3.1335093e-11 -1.4292074e-11 Loop time of 2.083e-06 on 1 procs for 0 steps with 4 atoms 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.083e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.71342978127075 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.2794220 3.2794220 3.2794220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2794220 3.2794220 3.2794220) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2794220 3.2794220 3.2794220) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.279422 0 3.279422 0 3.279422 -14.55082 424054.86 424054.86 424054.86 424054.86 424054.86 6.487792e-12 -1.4248762e-11 2.3050193e-12 Loop time of 2.097e-06 on 1 procs for 0 steps with 4 atoms 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.097e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.63770500407148 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.2390380 3.2390380 3.2390380 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2390380 3.2390380 3.2390380) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2390380 3.2390380 3.2390380) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.239038 0 3.239038 0 3.239038 -14.169445 533468.7 533468.7 533468.7 533468.7 533468.7 -7.7954707e-12 -5.1813043e-11 3.062981e-11 Loop time of 2.124e-06 on 1 procs for 0 steps with 4 atoms 47.1% 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 | | 2.124e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.54236113008642 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1967090 3.1967090 3.1967090 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1967090 3.1967090 3.1967090) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1967090 3.1967090 3.1967090) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.196709 0 3.196709 0 3.196709 -13.65953 725537.83 725537.83 725537.83 725537.83 725537.83 1.2480282e-11 4.3369912e-11 8.8441438e-11 Loop time of 2.166e-06 on 1 procs for 0 steps with 4 atoms 92.3% 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 | | 2.166e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.41488239104515 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1522410 3.1522410 3.1522410 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1522410 3.1522410 3.1522410) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1522410 3.1522410 3.1522410) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.152241 0 3.152241 0 3.152241 -12.930673 1031580.7 1031580.7 1031580.7 1031580.7 1031580.7 6.4774674e-12 1.309247e-10 1.8074796e-10 Loop time of 2.206e-06 on 1 procs for 0 steps with 4 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.206e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.23266820325827 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1054050 3.1054050 3.1054050 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1054050 3.1054050 3.1054050) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1054050 3.1054050 3.1054050) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.105405 0 3.105405 0 3.105405 -11.863813 1476828.9 1476828.9 1476828.9 1476828.9 1476828.9 1.4197319e-10 9.1787208e-11 1.0348103e-10 Loop time of 2.108e-06 on 1 procs for 0 steps with 4 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.108e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.96595331261152 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0559330 3.0559330 3.0559330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0559330 3.0559330 3.0559330) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0559330 3.0559330 3.0559330) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.055933 0 3.055933 0 3.055933 -10.339419 1990844.8 1990844.8 1990844.8 1990844.8 1990844.8 -4.706315e-11 1.1131543e-10 1.081016e-10 Loop time of 2.055e-06 on 1 procs for 0 steps with 4 atoms 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.055e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.58485468034718 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0035130 3.0035130 3.0035130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0035130 3.0035130 3.0035130) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0035130 3.0035130 3.0035130) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.003513 0 3.003513 0 3.003513 -8.3103971 2507587.3 2507587.3 2507587.3 2507587.3 2507587.3 -5.3186428e-11 -3.2045208e-10 -1.1898989e-10 Loop time of 2.295e-06 on 1 procs for 0 steps with 4 atoms 43.6% 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 | | 2.295e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.07759928370634 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.9477700 2.9477700 2.9477700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9477700 2.9477700 2.9477700) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9477700 2.9477700 2.9477700) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.94777 0 2.94777 0 2.94777 -5.7858459 2928022 2928022 2928022 2928022 2928022 -1.4540007e-11 -3.2074822e-10 -4.965304e-10 Loop time of 2.242e-06 on 1 procs for 0 steps with 4 atoms 223.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.242e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 248.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.44646148290545 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8882540 2.8882540 2.8882540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8882540 2.8882540 2.8882540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8882540 2.8882540 2.8882540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.888254 0 2.888254 0 2.888254 -2.8776094 3163365 3163365 3163365 3163365 3163365 -8.8822949e-12 2.4501291e-10 2.445515e-10 Loop time of 2.175e-06 on 1 procs for 0 steps with 4 atoms 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.175e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 248.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.719402345311122 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8244170 2.8244170 2.8244170 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8244170 2.8244170 2.8244170) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8244170 2.8244170 2.8244170) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.824417 0 2.824417 0 2.824417 0.21672052 3183795.2 3183795.2 3183795.2 3183795.2 3183795.2 1.5110891e-10 6.0723389e-10 6.6763242e-10 Loop time of 1.937e-06 on 1 procs for 0 steps with 4 atoms 51.6% 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 | | 1.937e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 320.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.054180129056174 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.7555830 2.7555830 2.7555830 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7555830 2.7555830 2.7555830) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7555830 2.7555830 2.7555830) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.755583 0 2.755583 0 2.755583 3.8518731 4099514.9 4099514.9 4099514.9 4099514.9 4099514.9 -5.0635257e-10 -2.7938554e-10 -3.3216519e-10 Loop time of 2.116e-06 on 1 procs for 0 steps with 4 atoms 47.3% 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 | | 2.116e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 320.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.962968286133917 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.6809010 2.6809010 2.6809010 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6809010 2.6809010 2.6809010) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6809010 2.6809010 2.6809010) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.680901 0 2.680901 0 2.680901 8.7012891 5359687 5359687 5359687 5359687 5359687 -2.8068113e-10 -8.5466477e-10 -4.8219926e-10 Loop time of 1.992e-06 on 1 procs for 0 steps with 4 atoms 50.2% 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 | | 1.992e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 320.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.17532226911243 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5992860 2.5992860 2.5992860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5992860 2.5992860 2.5992860) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5992860 2.5992860 2.5992860) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.599286 0 2.599286 0 2.599286 15.503982 7665409.8 7665409.8 7665409.8 7665409.8 7665409.8 -1.7242715e-10 -2.5084629e-11 2.8396274e-10 Loop time of 2.237e-06 on 1 procs for 0 steps with 4 atoms 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.237e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1472.00 ave 1472 max 1472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472 Ave neighs/atom = 368.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.8759954104844 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5093160 2.5093160 2.5093160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5093160 2.5093160 2.5093160) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5093160 2.5093160 2.5093160) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.509316 0 2.509316 0 2.509316 26.121784 12095854 12095854 12095854 12095854 12095854 7.085394e-10 4.3967086e-10 8.8804895e-10 Loop time of 2.085e-06 on 1 procs for 0 steps with 4 atoms 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.085e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1520.00 ave 1520 max 1520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520 Ave neighs/atom = 380.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.53044598721033 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.4090850 2.4090850 2.4090850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4090850 2.4090850 2.4090850) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4090850 2.4090850 2.4090850) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.409085 0 2.409085 0 2.409085 43.994072 20039732 20039732 20039732 20039732 20039732 1.1212174e-09 -1.8378383e-09 -2.6015776e-09 Loop time of 4.14e-06 on 1 procs for 0 steps with 4 atoms 72.5% 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 | | 4.14e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1832.00 ave 1832 max 1832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832 Ave neighs/atom = 458.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.9985180196902 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.2959470 2.2959470 2.2959470 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2959470 2.2959470 2.2959470) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2959470 2.2959470 2.2959470) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.295947 0 2.295947 0 2.295947 74.614451 33272249 33272249 33272249 33272249 33272249 -8.8154577e-10 -3.9350068e-09 -4.8531807e-09 Loop time of 3.999e-06 on 1 procs for 0 steps with 4 atoms 75.0% 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 | | 3.999e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2216.00 ave 2216 max 2216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2216 Ave neighs/atom = 554.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 18.653612696346 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.1660790 2.1660790 2.1660790 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1660790 2.1660790 2.1660790) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1660790 2.1660790 2.1660790) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.166079 0 2.166079 0 2.166079 128.22245 57960421 57960421 57960421 57960421 57960421 5.5961545e-10 5.9130437e-10 -6.1643331e-09 Loop time of 4.546e-06 on 1 procs for 0 steps with 4 atoms 154.0% 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 | | 4.546e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2504.00 ave 2504 max 2504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504 Ave neighs/atom = 626.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 32.055612173824 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.0136610 2.0136610 2.0136610 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0136610 2.0136610 2.0136610) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0136610 2.0136610 2.0136610) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.189 | 5.189 | 5.189 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.013661 0 2.013661 0 2.013661 226.89606 1.0618774e+08 1.0618774e+08 1.0618774e+08 1.0618774e+08 1.0618774e+08 -6.3657029e-09 2.9287476e-09 4.0600461e-09 Loop time of 4.733e-06 on 1 procs for 0 steps with 4 atoms 84.5% 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 | | 4.733e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3160.00 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160 Ave neighs/atom = 790.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 56.7240152768497 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 1.8291800 1.8291800 1.8291800 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8291800 1.8291800 1.8291800) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8291800 1.8291800 1.8291800) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.189 | 5.189 | 5.189 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 1.82918 0 1.82918 0 1.82918 424.00264 2.1472819e+08 2.1472819e+08 2.1472819e+08 2.1472819e+08 2.1472819e+08 -1.5235777e-08 2.5855758e-08 6.3087864e-09 Loop time of 2.392e-06 on 1 procs for 0 steps with 4 atoms 83.6% 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 | | 2.392e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4216.00 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4216 Ave neighs/atom = 1054.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 106.000659773376 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:05 Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26