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 = 3.9697400 3.9697400 3.9697400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9697400 3.9697400 3.9697400) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9697400 3.9697400 3.9697400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.247 | 5.247 | 5.247 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.96974 0 3.96974 0 3.96974 -0.53041392 -27043.085 -27043.085 -27043.085 -27043.085 -27043.085 0 0 3.8874291e-14 Loop time of 1.573e-06 on 1 procs for 0 steps with 1 atoms 63.6% 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 | | 1.573e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727.00 ave 1727 max 1727 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: 586.000 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586 Ave neighs/atom = 586.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.530413917617552 eV/atom OMP_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 = 3.7037520 3.7037520 3.7037520 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7037520 3.7037520 3.7037520) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7037520 3.7037520 3.7037520) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.247 | 5.247 | 5.247 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.703752 0 3.703752 0 3.703752 -0.79598931 -47927.984 -47927.984 -47927.984 -47927.984 -47927.984 0 0 -4.1027606e-14 Loop time of 7.61e-07 on 1 procs for 0 steps with 1 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727.00 ave 1727 max 1727 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: 738.000 ave 738 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738 Ave neighs/atom = 738.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.795989306612582 eV/atom OMP_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 = 3.5389030 3.5389030 3.5389030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5389030 3.5389030 3.5389030) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5389030 3.5389030 3.5389030) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.247 | 5.247 | 5.247 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.538903 0 3.538903 0 3.538903 -1.0288392 -68651.043 -68651.043 -68651.043 -68651.043 -68651.043 0 0 4.7032266e-14 Loop time of 6.21e-07 on 1 procs for 0 steps with 1 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727.00 ave 1727 max 1727 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: 798.000 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798 Ave neighs/atom = 798.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.0288391868571 eV/atom OMP_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 = 3.4191320 3.4191320 3.4191320 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4191320 3.4191320 3.4191320) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4191320 3.4191320 3.4191320) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.419132 0 3.419132 0 3.419132 -1.2418644 -89267.189 -89267.189 -89267.189 -89267.189 -89267.189 0 0 1.0429999e-13 Loop time of 6.21e-07 on 1 procs for 0 steps with 1 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924 Ave neighs/atom = 924.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.24186443624215 eV/atom OMP_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 = 3.3250060 3.3250060 3.3250060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3250060 3.3250060 3.3250060) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3250060 3.3250060 3.3250060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.325006 0 3.325006 0 3.325006 -1.4397362 -108927.05 -108927.05 -108927.05 -108927.05 -108927.05 0 0 -2.0791988e-13 Loop time of 5.41e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1020.00 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1020 Ave neighs/atom = 1020.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.4397362287422 eV/atom OMP_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 = 3.2474570 3.2474570 3.2474570 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2474570 3.2474570 3.2474570) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2474570 3.2474570 3.2474570) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.247457 0 3.247457 0 3.247457 -1.6257195 -128492.77 -128492.77 -128492.77 -128492.77 -128492.77 0 0 -7.1009824e-14 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1020.00 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1020 Ave neighs/atom = 1020.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.62571946092697 eV/atom OMP_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 = 3.1815110 3.1815110 3.1815110 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1815110 3.1815110 3.1815110) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1815110 3.1815110 3.1815110) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.181511 0 3.181511 0 3.181511 -1.8006691 -146054.58 -146054.58 -146054.58 -146054.58 -146054.58 0 0 4.9625874e-13 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1140.00 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140 Ave neighs/atom = 1140.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.8006691489716 eV/atom OMP_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 = 3.1241440 3.1241440 3.1241440 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1241440 3.1241440 3.1241440) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1241440 3.1241440 3.1241440) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.124144 0 3.124144 0 3.124144 -1.9652079 -162826.77 -162826.77 -162826.77 -162826.77 -162826.77 0 0 2.2787018e-13 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1212 Ave neighs/atom = 1212.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.9652078656762 eV/atom OMP_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 = 3.0733780 3.0733780 3.0733780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0733780 3.0733780 3.0733780) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0733780 3.0733780 3.0733780) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.073378 0 3.073378 0 3.073378 -2.1203618 -177160.19 -177160.19 -177160.19 -177160.19 -177160.19 0 0 -1.1249431e-12 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1236.00 ave 1236 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1236 Ave neighs/atom = 1236.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.12036179748087 eV/atom OMP_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 = 3.0278500 3.0278500 3.0278500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0278500 3.0278500 3.0278500) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0278500 3.0278500 3.0278500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.02785 0 3.02785 0 3.02785 -2.2658177 -189426.99 -189426.99 -189426.99 -189426.99 -189426.99 0 0 -5.2565022e-13 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1308 Ave neighs/atom = 1308.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.26581765249154 eV/atom OMP_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 = 2.9865790 2.9865790 2.9865790 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9865790 2.9865790 2.9865790) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9865790 2.9865790 2.9865790) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.986579 0 2.986579 0 2.986579 -2.4017525 -200209.02 -200209.02 -200209.02 -200209.02 -200209.02 0 0 -6.7163889e-13 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1356 Ave neighs/atom = 1356.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.40175246970902 eV/atom OMP_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 = 2.9488370 2.9488370 2.9488370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9488370 2.9488370 2.9488370) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9488370 2.9488370 2.9488370) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.322 | 5.322 | 5.322 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.948837 0 2.948837 0 2.948837 -2.5287815 -207652.28 -207652.28 -207652.28 -207652.28 -207652.28 0 0 -2.7097444e-14 Loop time of 5e-07 on 1 procs for 0 steps with 1 atoms 200.0% 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 | | 5e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743.00 ave 2743 max 2743 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: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 1364.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.52878150805183 eV/atom OMP_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 = 2.9140670 2.9140670 2.9140670 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9140670 2.9140670 2.9140670) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9140670 2.9140670 2.9140670) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.914067 0 2.914067 0 2.914067 -2.6463598 -212238.84 -212238.84 -212238.84 -212238.84 -212238.84 0 0 -7.4409416e-13 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1418.00 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1418 Ave neighs/atom = 1418.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.64635975511543 eV/atom OMP_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 = 2.8818360 2.8818360 2.8818360 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8818360 2.8818360 2.8818360) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8818360 2.8818360 2.8818360) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.881836 0 2.881836 0 2.881836 -2.7544333 -213700.96 -213700.96 -213700.96 -213700.96 -213700.96 0 0 3.1934897e-13 Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1502.00 ave 1502 max 1502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1502 Ave neighs/atom = 1502.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.75443325180092 eV/atom OMP_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 = 2.8517980 2.8517980 2.8517980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8517980 2.8517980 2.8517980) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8517980 2.8517980 2.8517980) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.851798 0 2.851798 0 2.851798 -2.8529545 -212097.93 -212097.93 -212097.93 -212097.93 -212097.93 0 0 2.3667448e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 1 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1550.00 ave 1550 max 1550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1550 Ave neighs/atom = 1550.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.8529544611278 eV/atom OMP_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 = 2.8236720 2.8236720 2.8236720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8236720 2.8236720 2.8236720) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8236720 2.8236720 2.8236720) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.823672 0 2.823672 0 2.823672 -2.9418747 -206529.05 -206529.05 -206529.05 -206529.05 -206529.05 0 0 -2.4690385e-13 Loop time of 5.31e-07 on 1 procs for 0 steps with 1 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1574.00 ave 1574 max 1574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1574 Ave neighs/atom = 1574.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.94187469252817 eV/atom OMP_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 = 2.7972310 2.7972310 2.7972310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7972310 2.7972310 2.7972310) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7972310 2.7972310 2.7972310) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.797231 0 2.797231 0 2.797231 -3.0209378 -197018.04 -197018.04 -197018.04 -197018.04 -197018.04 0 0 -4.2857753e-13 Loop time of 5.91e-07 on 1 procs for 0 steps with 1 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1646.00 ave 1646 max 1646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1646 Ave neighs/atom = 1646.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.02093775160603 eV/atom OMP_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 = 2.7722840 2.7722840 2.7722840 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7722840 2.7722840 2.7722840) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7722840 2.7722840 2.7722840) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.772284 0 2.772284 0 2.772284 -3.0899825 -183285.24 -183285.24 -183285.24 -183285.24 -183285.24 0 0 2.7230395e-12 Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1742.00 ave 1742 max 1742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1742 Ave neighs/atom = 1742.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.08998245864072 eV/atom OMP_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 = 2.7486710 2.7486710 2.7486710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7486710 2.7486710 2.7486710) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7486710 2.7486710 2.7486710) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.748671 0 2.748671 0 2.748671 -3.14883 -165047.05 -165047.05 -165047.05 -165047.05 -165047.05 0 0 1.1877928e-12 Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1742.00 ave 1742 max 1742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1742 Ave neighs/atom = 1742.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.14882999438646 eV/atom OMP_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 = 2.7262560 2.7262560 2.7262560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7262560 2.7262560 2.7262560) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7262560 2.7262560 2.7262560) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.726256 0 2.726256 0 2.726256 -3.197626 -143179.69 -143179.69 -143179.69 -143179.69 -143179.69 0 0 8.7442164e-13 Loop time of 5.21e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1790.00 ave 1790 max 1790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1790 Ave neighs/atom = 1790.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.19762596760318 eV/atom OMP_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 = 2.7049240 2.7049240 2.7049240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7049240 2.7049240 2.7049240) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7049240 2.7049240 2.7049240) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.704924 0 2.704924 0 2.704924 -3.2358448 -115148.13 -115148.13 -115148.13 -115148.13 -115148.13 0 0 2.9842441e-12 Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1838.00 ave 1838 max 1838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1838 Ave neighs/atom = 1838.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.23584482734683 eV/atom OMP_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 = 2.6845750 2.6845750 2.6845750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6845750 2.6845750 2.6845750) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6845750 2.6845750 2.6845750) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.684575 0 2.684575 0 2.684575 -3.2632575 -81737.532 -81737.532 -81737.532 -81737.532 -81737.532 0 0 -1.4724408e-12 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1862.00 ave 1862 max 1862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1862 Ave neighs/atom = 1862.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.263257519258 eV/atom OMP_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 = 2.6651220 2.6651220 2.6651220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6651220 2.6651220 2.6651220) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6651220 2.6651220 2.6651220) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.665122 0 2.665122 0 2.665122 -3.2796419 -42645.84 -42645.84 -42645.84 -42645.84 -42645.84 0 0 8.9928101e-13 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1934.00 ave 1934 max 1934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934 Ave neighs/atom = 1934.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.27964193676453 eV/atom OMP_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 = 2.6464900 2.6464900 2.6464900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6464900 2.6464900 2.6464900) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6464900 2.6464900 2.6464900) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.64649 0 2.64649 0 2.64649 -3.2848062 -4.3122722 -4.3122722 -4.3122722 -4.3122722 -4.3122722 0 0 2.2116778e-12 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 1934.00 ave 1934 max 1934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934 Ave neighs/atom = 1934.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.28480624532048 eV/atom OMP_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 = 2.6276540 2.6276540 2.6276540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6276540 2.6276540 2.6276540) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6276540 2.6276540 2.6276540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.627654 0 2.627654 0 2.627654 -3.2783686 54210.126 54210.126 54210.126 54210.126 54210.126 0 0 -8.6170498e-13 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 2006.00 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2006 Ave neighs/atom = 2006.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.27836863695499 eV/atom OMP_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 = 2.6082430 2.6082430 2.6082430 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6082430 2.6082430 2.6082430) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6082430 2.6082430 2.6082430) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.608243 0 2.608243 0 2.608243 -3.2568342 120798.56 120798.56 120798.56 120798.56 120798.56 0 0 -5.4823216e-13 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 2006.00 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2006 Ave neighs/atom = 2006.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.25683415238694 eV/atom OMP_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 = 2.5882220 2.5882220 2.5882220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5882220 2.5882220 2.5882220) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5882220 2.5882220 2.5882220) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.588222 0 2.588222 0 2.588222 -3.2162277 202727.25 202727.25 202727.25 202727.25 202727.25 0 0 -8.4157988e-13 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 2102.00 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2102 Ave neighs/atom = 2102.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.21622771012769 eV/atom OMP_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 = 2.5675500 2.5675500 2.5675500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5675500 2.5675500 2.5675500) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5675500 2.5675500 2.5675500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.56755 0 2.56755 0 2.56755 -3.1515031 303795.8 303795.8 303795.8 303795.8 303795.8 0 0 1.7651936e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 2102.00 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2102 Ave neighs/atom = 2102.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.15150309496529 eV/atom OMP_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 = 2.5461840 2.5461840 2.5461840 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5461840 2.5461840 2.5461840) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5461840 2.5461840 2.5461840) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.546184 0 2.546184 0 2.546184 -3.0562271 428886.15 428886.15 428886.15 428886.15 428886.15 0 0 1.6626788e-12 Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2204.00 ave 2204 max 2204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2204 Ave neighs/atom = 2204.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.05622706357414 eV/atom OMP_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 = 2.5240750 2.5240750 2.5240750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5240750 2.5240750 2.5240750) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5240750 2.5240750 2.5240750) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.524075 0 2.524075 0 2.524075 -2.9221323 584345.36 584345.36 584345.36 584345.36 584345.36 0 0 2.419702e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2300.00 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2300 Ave neighs/atom = 2300.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.92213234526065 eV/atom OMP_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 = 2.5011710 2.5011710 2.5011710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5011710 2.5011710 2.5011710) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5011710 2.5011710 2.5011710) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.501171 0 2.501171 0 2.501171 -2.7385421 778471.34 778471.34 778471.34 778471.34 778471.34 0 0 -2.8864486e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2324.00 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2324 Ave neighs/atom = 2324.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.73854210825052 eV/atom OMP_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 = 2.4774110 2.4774110 2.4774110 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4774110 2.4774110 2.4774110) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4774110 2.4774110 2.4774110) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.477411 0 2.477411 0 2.477411 -2.4915136 1022270.7 1022270.7 1022270.7 1022270.7 1022270.7 0 0 3.1530839e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2372.00 ave 2372 max 2372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2372 Ave neighs/atom = 2372.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.49151356075006 eV/atom OMP_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 = 2.4527300 2.4527300 2.4527300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4527300 2.4527300 2.4527300) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4527300 2.4527300 2.4527300) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.45273 0 2.45273 0 2.45273 -2.1628478 1330028.2 1330028.2 1330028.2 1330028.2 1330028.2 0 0 -5.3682934e-12 Loop time of 5.31e-07 on 1 procs for 0 steps with 1 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2516.00 ave 2516 max 2516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516 Ave neighs/atom = 2516.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.16284776940369 eV/atom OMP_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 = 2.4270530 2.4270530 2.4270530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4270530 2.4270530 2.4270530) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4270530 2.4270530 2.4270530) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.427053 0 2.427053 0 2.427053 -1.7281289 1722412.9 1722412.9 1722412.9 1722412.9 1722412.9 0 0 4.7142713e-12 Loop time of 5e-07 on 1 procs for 0 steps with 1 atoms 200.0% 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 | | 5e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2516.00 ave 2516 max 2516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516 Ave neighs/atom = 2516.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.72812889761774 eV/atom OMP_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 = 2.4002960 2.4002960 2.4002960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4002960 2.4002960 2.4002960) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4002960 2.4002960 2.4002960) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.400296 0 2.400296 0 2.400296 -1.1548023 2223049.8 2223049.8 2223049.8 2223049.8 2223049.8 0 0 -8.6671301e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2600.00 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2600 Ave neighs/atom = 2600.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.154802326953 eV/atom OMP_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 = 2.3723640 2.3723640 2.3723640 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3723640 2.3723640 2.3723640) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3723640 2.3723640 2.3723640) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.372364 0 2.372364 0 2.372364 -0.39940844 2876033.1 2876033.1 2876033.1 2876033.1 2876033.1 0 0 -3.3045351e-12 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2720.00 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720 Ave neighs/atom = 2720.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.399408441148771 eV/atom OMP_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 = 2.3431500 2.3431500 2.3431500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3431500 2.3431500 2.3431500) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3431500 2.3431500 2.3431500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.34315 0 2.34315 0 2.34315 0.59977169 3731857.6 3731857.6 3731857.6 3731857.6 3731857.6 0 0 -7.0213998e-13 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2800.00 ave 2800 max 2800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2800 Ave neighs/atom = 2800.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.599771686660711 eV/atom OMP_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 = 2.3125290 2.3125290 2.3125290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3125290 2.3125290 2.3125290) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3125290 2.3125290 2.3125290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.507 | 5.507 | 5.507 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.312529 0 2.312529 0 2.312529 1.9271851 4864468.7 4864468.7 4864468.7 4864468.7 4864468.7 0 0 -6.4050704e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 1 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2944 Ave neighs/atom = 2944.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.92718513209614 eV/atom OMP_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 = 2.2803610 2.2803610 2.2803610 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2803610 2.2803610 2.2803610) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2803610 2.2803610 2.2803610) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.623 | 5.623 | 5.623 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.280361 0 2.280361 0 2.280361 3.703588 6391535.2 6391535.2 6391535.2 6391535.2 6391535.2 0 0 1.4956692e-11 Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999.00 ave 7999 max 7999 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: 3070.00 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3070 Ave neighs/atom = 3070.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.70358804713502 eV/atom OMP_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 = 2.2464790 2.2464790 2.2464790 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2464790 2.2464790 2.2464790) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2464790 2.2464790 2.2464790) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.623 | 5.623 | 5.623 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.246479 0 2.246479 0 2.246479 6.1028735 8476321.1 8476321.1 8476321.1 8476321.1 8476321.1 0 0 1.2073683e-11 Loop time of 5.31e-07 on 1 procs for 0 steps with 1 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999.00 ave 7999 max 7999 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: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3190 Ave neighs/atom = 3190.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.1028735314263 eV/atom OMP_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 = 2.2106910 2.2106910 2.2106910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2106910 2.2106910 2.2106910) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2106910 2.2106910 2.2106910) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.623 | 5.623 | 5.623 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.210691 0 2.210691 0 2.210691 9.381695 11377464 11377464 11377464 11377464 11377464 0 0 1.1962155e-11 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999.00 ave 7999 max 7999 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: 3406.00 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3406 Ave neighs/atom = 3406.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 9.38169496591619 eV/atom OMP_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 = 2.1727700 2.1727700 2.1727700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1727700 2.1727700 2.1727700) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1727700 2.1727700 2.1727700) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.623 | 5.623 | 5.623 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.17277 0 2.17277 0 2.17277 13.926297 15500504 15500504 15500504 15500504 15500504 0 0 -1.9644336e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999.00 ave 7999 max 7999 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: 3574.00 ave 3574 max 3574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3574 Ave neighs/atom = 3574.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 13.9262972201314 eV/atom OMP_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 = 2.1324450 2.1324450 2.1324450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1324450 2.1324450 2.1324450) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1324450 2.1324450 2.1324450) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.623 | 5.623 | 5.623 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.132445 0 2.132445 0 2.132445 20.334605 21492199 21492199 21492199 21492199 21492199 0 0 1.0389989e-12 Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999.00 ave 7999 max 7999 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: 3742.00 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3742 Ave neighs/atom = 3742.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 20.3346051690621 eV/atom OMP_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 = 2.0893910 2.0893910 2.0893910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0893910 2.0893910 2.0893910) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0893910 2.0893910 2.0893910) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.623 | 5.623 | 5.623 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.089391 0 2.089391 0 2.089391 29.560895 30454700 30454700 30454700 30454700 30454700 0 0 -9.4078075e-12 Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair |