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 = 4.2967300 4.2967300 4.2967300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2967300 4.2967300 4.2967300) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2967300 4.2967300 4.2967300) create_atoms CPU = 0.001 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_151002396060_004#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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.115 | 5.115 | 5.115 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.29673 0 4.29673 0 4.29673 -2.1624257 -70259.438 -70259.438 -70259.438 -70259.438 -70259.438 -5.2664931e-13 -7.0610424e-12 -8.4417176e-12 Loop time of 9.342e-06 on 1 procs for 0 steps with 2 atoms 149.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.342e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 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: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360 Ave neighs/atom = 180.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.08121284593024 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0088340 4.0088340 4.0088340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0088340 4.0088340 4.0088340) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0088340 4.0088340 4.0088340) create_atoms CPU = 0.001 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.152 | 5.152 | 5.152 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.008834 0 4.008834 0 4.008834 -2.9670703 -105551.72 -105551.72 -105551.72 -105551.72 -105551.72 2.7569553e-12 4.583691e-12 3.1654431e-12 Loop time of 7.277e-06 on 1 procs for 0 steps with 2 atoms 178.6% 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 | | 7.277e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 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: 516.000 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516 Ave neighs/atom = 258.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.4835351564441 eV/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 = 3.8304070 3.8304070 3.8304070 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8304070 3.8304070 3.8304070) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8304070 3.8304070 3.8304070) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.152 | 5.152 | 5.152 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.830407 0 3.830407 0 3.830407 -3.5771899 -133259.33 -133259.33 -133259.33 -133259.33 -133259.33 1.6007032e-12 2.1270073e-11 2.7340613e-11 Loop time of 7.137e-06 on 1 procs for 0 steps with 2 atoms 182.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.137e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 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: 564.000 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564 Ave neighs/atom = 282.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.78859496760769 eV/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 = 3.7007710 3.7007710 3.7007710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7007710 3.7007710 3.7007710) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7007710 3.7007710 3.7007710) create_atoms CPU = 0.001 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.152 | 5.152 | 5.152 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.700771 0 3.700771 0 3.700771 -4.0731297 -155315.88 -155315.88 -155315.88 -155315.88 -155315.88 -7.7883935e-12 -5.3978965e-12 2.121459e-12 Loop time of 6.716e-06 on 1 procs for 0 steps with 2 atoms 89.3% 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 | | 6.716e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 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: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612 Ave neighs/atom = 306.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.03656482924296 eV/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 = 3.5988930 3.5988930 3.5988930 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5988930 3.5988930 3.5988930) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5988930 3.5988930 3.5988930) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.152 | 5.152 | 5.152 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.598893 0 3.598893 0 3.598893 -4.490011 -172856.83 -172856.83 -172856.83 -172856.83 -172856.83 -2.3775765e-12 1.0456865e-11 9.8941469e-12 Loop time of 1.1086e-05 on 1 procs for 0 steps with 2 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 | | 1.109e-05 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 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: 660.000 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 330.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.24500551977611 eV/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 = 3.5149560 3.5149560 3.5149560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5149560 3.5149560 3.5149560) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5149560 3.5149560 3.5149560) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.152 | 5.152 | 5.152 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.514956 0 3.514956 0 3.514956 -4.8475563 -186600.87 -186600.87 -186600.87 -186600.87 -186600.87 -1.1406025e-11 -2.5988057e-11 -2.2364049e-11 Loop time of 6.906e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.906e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 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: 660.000 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 330.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.42377817074497 eV/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 = 3.4435790 3.4435790 3.4435790 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4435790 3.4435790 3.4435790) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4435790 3.4435790 3.4435790) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.443579 0 3.443579 0 3.443579 -5.1579118 -196819.3 -196819.3 -196819.3 -196819.3 -196819.3 -1.1698311e-13 3.1861946e-12 1.0043532e-11 Loop time of 7.176e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.176e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676 Ave neighs/atom = 338.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.57895590495019 eV/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 = 3.3814860 3.3814860 3.3814860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3814860 3.3814860 3.3814860) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3814860 3.3814860 3.3814860) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.381486 0 3.381486 0 3.381486 -5.4297851 -204456.18 -204456.18 -204456.18 -204456.18 -204456.18 5.0773411e-12 -1.7416691e-11 -1.6162132e-11 Loop time of 7.187e-06 on 1 procs for 0 steps with 2 atoms 69.6% 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 | | 7.187e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772 Ave neighs/atom = 386.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.71489252567895 eV/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 = 3.3265390 3.3265390 3.3265390 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3265390 3.3265390 3.3265390) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3265390 3.3265390 3.3265390) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.326539 0 3.326539 0 3.326539 -5.6691236 -208750.87 -208750.87 -208750.87 -208750.87 -208750.87 -7.4091495e-12 2.2532851e-11 2.2167135e-11 Loop time of 7.528e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.528e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 820.000 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820 Ave neighs/atom = 410.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.83456177808157 eV/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 = 3.2772610 3.2772610 3.2772610 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2772610 3.2772610 3.2772610) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2772610 3.2772610 3.2772610) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.277261 0 3.277261 0 3.277261 -5.8801203 -210317.04 -210317.04 -210317.04 -210317.04 -210317.04 -2.3539971e-12 -1.2833479e-11 -3.134468e-11 Loop time of 7.467e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.467e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 820.000 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820 Ave neighs/atom = 410.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.94006016101415 eV/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 = 3.2325910 3.2325910 3.2325910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2325910 3.2325910 3.2325910) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2325910 3.2325910 3.2325910) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.232591 0 3.232591 0 3.232591 -6.0662407 -209299.37 -209299.37 -209299.37 -209299.37 -209299.37 -7.2508257e-13 -1.4749774e-11 -2.347262e-11 Loop time of 6.655e-06 on 1 procs for 0 steps with 2 atoms 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.655e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916 Ave neighs/atom = 458.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.03312035345538 eV/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 = 3.1917400 3.1917400 3.1917400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1917400 3.1917400 3.1917400) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1917400 3.1917400 3.1917400) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.19174 0 3.19174 0 3.19174 -6.2303116 -206018.4 -206018.4 -206018.4 -206018.4 -206018.4 1.0663472e-11 4.9310546e-12 -7.6289772e-12 Loop time of 6.585e-06 on 1 procs for 0 steps with 2 atoms 212.6% 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 | | 6.585e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916 Ave neighs/atom = 458.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.11515580376 eV/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 = 3.1541060 3.1541060 3.1541060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1541060 3.1541060 3.1541060) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1541060 3.1541060 3.1541060) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.154106 0 3.154106 0 3.154106 -6.3745816 -200212.03 -200212.03 -200212.03 -200212.03 -200212.03 1.4323912e-11 1.4005941e-12 1.5279209e-12 Loop time of 7.337e-06 on 1 procs for 0 steps with 2 atoms 190.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.337e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 530.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.18729080849402 eV/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 = 3.1192200 3.1192200 3.1192200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1192200 3.1192200 3.1192200) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1192200 3.1192200 3.1192200) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.11922 0 3.11922 0 3.11922 -6.50082 -192130.23 -192130.23 -192130.23 -192130.23 -192130.23 -9.341202e-12 4.0352619e-12 1.3164684e-12 Loop time of 7.477e-06 on 1 procs for 0 steps with 2 atoms 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.477e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 530.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.25041002095311 eV/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 = 3.0867080 3.0867080 3.0867080 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0867080 3.0867080 3.0867080) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0867080 3.0867080 3.0867080) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.086708 0 3.086708 0 3.086708 -6.6106135 -182061.57 -182061.57 -182061.57 -182061.57 -182061.57 -8.8373084e-12 4.6373812e-12 2.6505649e-13 Loop time of 9.071e-06 on 1 procs for 0 steps with 2 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 | | 9.071e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 530.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.30530675505875 eV/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 = 3.0562660 3.0562660 3.0562660 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0562660 3.0562660 3.0562660) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0562660 3.0562660 3.0562660) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.155 | 5.155 | 5.155 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.056266 0 3.056266 0 3.056266 -6.7053486 -169892.22 -169892.22 -169892.22 -169892.22 -169892.22 -8.6366303e-12 3.2775841e-11 4.739156e-11 Loop time of 7.628e-06 on 1 procs for 0 steps with 2 atoms 170.4% 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 | | 7.628e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 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: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 530.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.35267432423346 eV/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 = 3.0276470 3.0276470 3.0276470 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0276470 3.0276470 3.0276470) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0276470 3.0276470 3.0276470) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.027647 0 3.027647 0 3.027647 -6.786148 -155460.9 -155460.9 -155460.9 -155460.9 -155460.9 -1.0038653e-11 1.6195161e-12 -2.0537342e-11 Loop time of 7.077e-06 on 1 procs for 0 steps with 2 atoms 212.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.077e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1072.00 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 536.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.39307397909969 eV/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 = 3.0006450 3.0006450 3.0006450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0006450 3.0006450 3.0006450) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0006450 3.0006450 3.0006450) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.000645 0 3.000645 0 3.000645 -6.8539017 -139002.97 -139002.97 -139002.97 -139002.97 -139002.97 -1.4893119e-11 6.6882808e-12 -5.759219e-12 Loop time of 7.538e-06 on 1 procs for 0 steps with 2 atoms 199.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.538e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1072.00 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 536.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.42695082959985 eV/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 = 2.9750870 2.9750870 2.9750870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9750870 2.9750870 2.9750870) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9750870 2.9750870 2.9750870) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.975087 0 2.975087 0 2.975087 -6.909465 -120562.6 -120562.6 -120562.6 -120562.6 -120562.6 -7.5193249e-12 -3.1004125e-13 -8.4700631e-12 Loop time of 6.836e-06 on 1 procs for 0 steps with 2 atoms 43.9% 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 | | 6.836e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1072.00 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 536.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.45473252100284 eV/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 = 2.9508260 2.9508260 2.9508260 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9508260 2.9508260 2.9508260) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9508260 2.9508260 2.9508260) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.950826 0 2.950826 0 2.950826 -6.9535921 -100179.05 -100179.05 -100179.05 -100179.05 -100179.05 -7.2347635e-12 -4.1023754e-11 -6.7797703e-11 Loop time of 6.996e-06 on 1 procs for 0 steps with 2 atoms 57.2% 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 | | 6.996e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1120.00 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120 Ave neighs/atom = 560.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.47679605852236 eV/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 = 2.9277370 2.9277370 2.9277370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9277370 2.9277370 2.9277370) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9277370 2.9277370 2.9277370) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.927737 0 2.927737 0 2.927737 -6.9869549 -77970.02 -77970.02 -77970.02 -77970.02 -77970.02 -8.9854734e-12 6.712499e-12 -2.3906464e-11 Loop time of 7.207e-06 on 1 procs for 0 steps with 2 atoms 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.207e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1216.00 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216 Ave neighs/atom = 608.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.49347743128319 eV/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 = 2.9057120 2.9057120 2.9057120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9057120 2.9057120 2.9057120) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9057120 2.9057120 2.9057120) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.905712 0 2.905712 0 2.905712 -7.0101706 -53814.443 -53814.443 -53814.443 -53814.443 -53814.443 9.3851812e-12 -1.0130402e-11 -1.609394e-11 Loop time of 7.588e-06 on 1 procs for 0 steps with 2 atoms 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.588e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1216.00 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216 Ave neighs/atom = 608.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.50508530632641 eV/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 = 2.8846570 2.8846570 2.8846570 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8846570 2.8846570 2.8846570) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8846570 2.8846570 2.8846570) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.884657 0 2.884657 0 2.884657 -7.0237504 -27813.543 -27813.543 -27813.543 -27813.543 -27813.543 3.5097794e-12 3.5522948e-11 2.7595189e-11 Loop time of 7.397e-06 on 1 procs for 0 steps with 2 atoms 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.397e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1216.00 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216 Ave neighs/atom = 608.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.51187521600518 eV/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 = 2.8644900 2.8644900 2.8644900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8644900 2.8644900 2.8644900) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8644900 2.8644900 2.8644900) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.86449 0 2.86449 0 2.86449 -7.0281764 6.2589924 6.2589924 6.2589924 6.2589924 6.2589924 -5.4888012e-11 -9.4008216e-11 -1.1396649e-10 Loop time of 8.851e-06 on 1 procs for 0 steps with 2 atoms 587.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.851e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 644.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.51408822483022 eV/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 = 2.8441020 2.8441020 2.8441020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8441020 2.8441020 2.8441020) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8441020 2.8441020 2.8441020) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.844102 0 2.844102 0 2.844102 -7.0234066 31293.274 31293.274 31293.274 31293.274 31293.274 7.2354235e-12 8.4944967e-11 1.1621982e-10 Loop time of 7.156e-06 on 1 procs for 0 steps with 2 atoms 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.156e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 644.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.51170331766705 eV/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 = 2.8230920 2.8230920 2.8230920 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8230920 2.8230920 2.8230920) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8230920 2.8230920 2.8230920) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.823092 0 2.823092 0 2.823092 -7.0081461 66569.63 66569.63 66569.63 66569.63 66569.63 1.4437339e-12 -1.8595215e-10 -2.3077545e-10 Loop time of 7.006e-06 on 1 procs for 0 steps with 2 atoms 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.006e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 644.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.50407303115597 eV/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 = 2.8014220 2.8014220 2.8014220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8014220 2.8014220 2.8014220) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8014220 2.8014220 2.8014220) create_atoms CPU = 0.001 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.801422 0 2.801422 0 2.801422 -6.9803822 107404.98 107404.98 107404.98 107404.98 107404.98 -3.9489468e-11 6.0403557e-11 6.9019657e-11 Loop time of 7.367e-06 on 1 procs for 0 steps with 2 atoms 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.367e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1400.00 ave 1400 max 1400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1400 Ave neighs/atom = 700.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.49019111265727 eV/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 = 2.7790470 2.7790470 2.7790470 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7790470 2.7790470 2.7790470) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7790470 2.7790470 2.7790470) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.779047 0 2.779047 0 2.779047 -6.9377916 154736.99 154736.99 154736.99 154736.99 154736.99 -9.6908783e-11 -1.7039112e-10 -3.382247e-10 Loop time of 7.598e-06 on 1 procs for 0 steps with 2 atoms 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.598e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1448.00 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1448 Ave neighs/atom = 724.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.46889580303584 eV/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 = 2.7559200 2.7559200 2.7559200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7559200 2.7559200 2.7559200) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7559200 2.7559200 2.7559200) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.75592 0 2.75592 0 2.75592 -6.8775995 209400.97 209400.97 209400.97 209400.97 209400.97 2.9925853e-11 2.9612569e-11 1.0691895e-10 Loop time of 7.408e-06 on 1 procs for 0 steps with 2 atoms 270.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.408e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1448.00 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1448 Ave neighs/atom = 724.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.43879973935932 eV/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 = 2.7319910 2.7319910 2.7319910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7319910 2.7319910 2.7319910) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7319910 2.7319910 2.7319910) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.731991 0 2.731991 0 2.731991 -6.7965089 272723.08 272723.08 272723.08 272723.08 272723.08 -2.4217065e-11 3.9774256e-10 4.0153772e-10 Loop time of 7.618e-06 on 1 procs for 0 steps with 2 atoms 65.6% 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 | | 7.618e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1448.00 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1448 Ave neighs/atom = 724.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.39825445798002 eV/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 = 2.7071990 2.7071990 2.7071990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7071990 2.7071990 2.7071990) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7071990 2.7071990 2.7071990) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.209 | 5.209 | 5.209 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.707199 0 2.707199 0 2.707199 -6.6905724 345708.66 345708.66 345708.66 345708.66 345708.66 -6.6516716e-11 -9.5373457e-11 -1.7467478e-10 Loop time of 7.327e-06 on 1 procs for 0 steps with 2 atoms 273.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.327e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 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: 1496.00 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496 Ave neighs/atom = 748.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.34528621968782 eV/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 = 2.6814830 2.6814830 2.6814830 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6814830 2.6814830 2.6814830) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6814830 2.6814830 2.6814830) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.681483 0 2.681483 0 2.681483 -6.5550749 431510.82 431510.82 431510.82 431510.82 431510.82 -9.3076029e-11 -8.721542e-11 1.5631295e-12 Loop time of 7.207e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.207e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1496.00 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496 Ave neighs/atom = 748.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.27753745978948 eV/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 = 2.6547680 2.6547680 2.6547680 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6547680 2.6547680 2.6547680) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6547680 2.6547680 2.6547680) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.654768 0 2.654768 0 2.654768 -6.3839287 532074.14 532074.14 532074.14 532074.14 532074.14 7.4351903e-11 3.8369426e-10 3.6571555e-10 Loop time of 7.217e-06 on 1 procs for 0 steps with 2 atoms 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.217e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640 Ave neighs/atom = 820.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.191964354362 eV/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 = 2.6269750 2.6269750 2.6269750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6269750 2.6269750 2.6269750) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6269750 2.6269750 2.6269750) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.626975 0 2.626975 0 2.626975 -6.1700772 649404.97 649404.97 649404.97 649404.97 649404.97 1.1976958e-11 3.5876647e-10 1.9045994e-10 Loop time of 7.117e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.117e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736 Ave neighs/atom = 868.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.0850385776882 eV/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 = 2.5980140 2.5980140 2.5980140 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5980140 2.5980140 2.5980140) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5980140 2.5980140 2.5980140) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.598014 0 2.598014 0 2.598014 -5.9044708 789383.73 789383.73 789383.73 789383.73 789383.73 1.6389721e-10 5.8939169e-11 1.1932956e-10 Loop time of 7.097e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.097e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736 Ave neighs/atom = 868.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.95223539995669 eV/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 = 2.5677810 2.5677810 2.5677810 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5677810 2.5677810 2.5677810) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5677810 2.5677810 2.5677810) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.567781 0 2.567781 0 2.567781 -5.5756941 956063.27 956063.27 956063.27 956063.27 956063.27 1.3868517e-10 5.2864055e-10 3.8125588e-10 Loop time of 7.117e-06 on 1 procs for 0 steps with 2 atoms 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.117e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1784.00 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1784 Ave neighs/atom = 892.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.78784706235051 eV/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 = 2.5361600 2.5361600 2.5361600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5361600 2.5361600 2.5361600) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5361600 2.5361600 2.5361600) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.53616 0 2.53616 0 2.53616 -5.1695655 1155740.5 1155740.5 1155740.5 1155740.5 1155740.5 -1.378166e-10 -9.27774e-10 -8.7531656e-10 Loop time of 7.127e-06 on 1 procs for 0 steps with 2 atoms 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.127e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1880.00 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1880 Ave neighs/atom = 940.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.58478273360586 eV/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 = 2.5030170 2.5030170 2.5030170 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5030170 2.5030170 2.5030170) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5030170 2.5030170 2.5030170) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.503017 0 2.503017 0 2.503017 -4.6680745 1396909.4 1396909.4 1396909.4 1396909.4 1396909.4 5.9297186e-11 7.9869241e-11 2.6574156e-10 Loop time of 7.016e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.016e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1880.00 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1880 Ave neighs/atom = 940.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.33403724743166 eV/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 = 2.4681980 2.4681980 2.4681980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4681980 2.4681980 2.4681980) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4681980 2.4681980 2.4681980) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.468198 0 2.468198 0 2.468198 -4.0480796 1690039.1 1690039.1 1690039.1 1690039.1 1690039.1 -1.5103901e-10 -5.2713757e-10 -2.0492911e-11 Loop time of 6.866e-06 on 1 procs for 0 steps with 2 atoms 203.9% 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 | | 6.866e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 1928.00 ave 1928 max 1928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1928 Ave neighs/atom = 964.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.02403978869116 eV/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 = 2.4315250 2.4315250 2.4315250 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4315250 2.4315250 2.4315250) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4315250 2.4315250 2.4315250) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.219 | 5.219 | 5.219 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.431525 0 2.431525 0 2.431525 -3.2798817 2049559.9 2049559.9 2049559.9 2049559.9 2049559.9 -3.2238386e-10 6.9874519e-10 9.7096309e-10 Loop time of 7.116e-06 on 1 procs for 0 steps with 2 atoms 210.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.116e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 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: 2072.00 ave 2072 max 2072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2072 Ave neighs/atom = 1036.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.63994083262594 eV/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 = 2.3927890 2.3927890 2.3927890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3927890 2.3927890 2.3927890) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3927890 2.3927890 2.3927890) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.278 | 5.278 | 5.278 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.392789 0 2.392789 0 2.392789 -2.3236397 2496098 2496098 2496098 2496098 2496098 5.0573832e-10 2.1034009e-09 1.5111628e-09 Loop time of 7.277e-06 on 1 procs for 0 steps with 2 atoms 68.7% 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 | | 7.277e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 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: 2132.00 ave 2132 max 2132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132 Ave neighs/atom = 1066.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.16181985855231 eV/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 = 2.3517440 2.3517440 2.3517440 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3517440 2.3517440 2.3517440) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3517440 2.3517440 2.3517440) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.278 | 5.278 | 5.278 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.351744 0 2.351744 0 2.351744 -1.1268327 3057520.2 3057520.2 3057520.2 3057520.2 3057520.2 -1.6692168e-10 5.025396e-10 9.1657093e-10 Loop time of 6.766e-06 on 1 procs for 0 steps with 2 atoms 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.766e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 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: 2276.00 ave 2276 max 2276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2276 Ave neighs/atom = 1138.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.563416334058205 eV/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 = 2.3080970 2.3080970 2.3080970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3080970 2.3080970 2.3080970) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3080970 2.3080970 2.3080970) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.278 | 5.278 | 5.278 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.308097 0 2.308097 0 2.308097 0.38176878 3770144.5 3770144.5 3770144.5 3770144.5 3770144.5 -1.2695831e-10 1.4934404e-09 1.4700138e-09 Loop time of 6.936e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.936e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 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: 2484.00 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2484 Ave neighs/atom = 1242.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.190884389069534 eV/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 = 2.2614960 2.2614960 2.2614960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2614960 2.2614960 2.2614960) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2614960 2.2614960 2.2614960) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.278 | 5.278 | 5.278 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.261496 0 2.261496 0 2.261496 2.3010265 4692569.2 4692569.2 4692569.2 4692569.2 4692569.2 3.3792139e-10 -2.259639e-09 -1.7468959e-09 Loop time of 6.686e-06 on 1 procs for 0 steps with 2 atoms 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.686e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 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: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2580 Ave neighs/atom = 1290.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.15051323778413 eV/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 = 2.2115120 2.2115120 2.2115120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2115120 2.2115120 2.2115120) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2115120 2.2115120 2.2115120) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.278 | 5.278 | 5.278 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.211512 0 2.211512 0 2.211512 4.7697262 5903892.9 5903892.9 5903892.9 5903892.9 5903892.9 -1.0496789e-09 -1.263427e-09 2.381898e-10 Loop time of 7.006e-06 on 1 procs for 0 steps with 2 atoms 71.4% 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 | | 7.006e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 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: 2820.00 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2820 Ave neighs/atom = 1410.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.38486308084308 eV/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 = 2.1576150 2.1576150 2.1576150 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1576150 2.1576150 2.1576150) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1576150 2.1576150 2.1576150) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.291 | 5.291 | 5.291 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.157615 0 2.157615 0 2.157615 7.9877757 7533771.5 7533771.5 7533771.5 7533771.5 7533771.5 4.6331196e-10 1.8981737e-09 2.4526971e-09 Loop time of 7.066e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.066e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923.00 ave 3923 max 3923 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: 2916.00 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2916 Ave neighs/atom = 1458.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.99388784072708 eV/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 = 2.0991390 2.0991390 2.0991390 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0991390 2.0991390 2.0991390) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0991390 2.0991390 2.0991390) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.291 | 5.291 | 5.291 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.099139 0 2.099139 0 2.099139 12.253335 9778230.6 9778230.6 9778230.6 9778230.6 9778230.6 -6.7260501e-11 -1.6199283e-09 2.1516787e-10 Loop time of 7.367e-06 on 1 procs for 0 steps with 2 atoms 176.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.367e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923.00 ave 3923 max 3923 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: 3276.00 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3276 Ave neighs/atom = 1638.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.1266677048517 eV/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 = 2.0352340 2.0352340 2.0352340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0352340 2.0352340 2.0352340) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0352340 2.0352340 2.0352340) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.291 | 5.291 | 5.291 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.035234 0 2.035234 0 2.035234 18.022915 12962915 12962915 12962915 12962915 12962915 -5.2146571e-10 3.0129645e-09 1.4355925e-09 Loop time of 7.417e-06 on 1 procs for 0 steps with 2 atoms 67.4% 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 | | 7.417e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923.00 ave 3923 max 3923 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: 3612.00 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3612 Ave neighs/atom = 1806.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 9.0114577360915 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 1.9647870 1.9647870 1.9647870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9647870 1.9647870 1.9647870) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9647870 1.9647870 1.9647870) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.362 | 5.362 | 5.362 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.964787 0 1.964787 0 1.964787 26.023379 17652165 17652165 17652165 17652165 17652165 -7.8879785e-10 -2.5977872e-09 -2.6131001e-09 Loop time of 6.746e-06 on 1 procs for 0 steps with 2 atoms 59.3% 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 | | 6.746e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939.00 ave 4939 max 4939 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: 3976.00 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3976 Ave neighs/atom = 1988.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 13.0116895430795 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 1.8863060 1.8863060 1.8863060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8863060 1.8863060 1.8863060) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8863060 1.8863060 1.8863060) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.362 | 5.362 | 5.362 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.886306 0 1.886306 0 1.886306 37.472194 24880664 24880664 24880664 24880664 24880664 -1.1278164e-09 -1.5259839e-08 -1.0932395e-08 Loop time of 6.946e-06 on 1 procs for 0 steps with 2 atoms 43.2% 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 | | 6.946e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939.00 ave 4939 max 4939 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: 4456.00 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4456 Ave neighs/atom = 2228.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 18.7360970754396 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 1.7977190 1.7977190 1.7977190 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.7977190 1.7977190 1.7977190) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.7977190 1.7977190 1.7977190) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.797719 0 1.797719 0 1.797719 54.533909 36708392 36708392 36708392 36708392 36708392 1.9263861e-10 1.0719746e-08 1.9172546e-08 Loop time of 6.776e-06 on 1 procs for 0 steps with 2 atoms 59.0% 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 | | 6.776e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117.00 ave 6117 max 6117 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: 5272.00 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 2636.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 27.2669547065471 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 1.6960320 1.6960320 1.6960320 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.6960320 1.6960320 1.6960320) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.6960320 1.6960320 1.6960320) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.464 | 5.464 | 5.464 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.696032 0 1.696032 0 1.696032 81.363852 57649191 57649191 57649191 57649191 57649191 -7.5605944e-09 6.0856763e-09 1.2477129e-08 Loop time of 6.796e-06 on 1 procs for 0 steps with 2 atoms 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.796e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469.00 ave 7469 max 7469 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: 6236.00 ave 6236 max 6236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6236 Ave neighs/atom = 3118.0000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 40.6819261195284 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 1.5766890 1.5766890 1.5766890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.5766890 1.5766890 1.5766890) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.5766890 1.5766890 1.5766890) 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 = 12.1544 ghost atom cutoff = 12.1544 binsiz