LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 11.2178 11.2178 11.2178 Created orthogonal box = (0 0 0) to (11.2178 11.2178 11.2178) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000241041 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.2178 0 11.2178 0 11.2178 -2.951992 -2990.1559 -2990.1559 -2990.1559 -2990.1559 -2990.1559 -7.6704494e-13 -9.8958903e-13 -1.1017071e-12 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1520 ave 1520 max 1520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.368998995509306 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 10.4662 10.4662 10.4662 Created orthogonal box = (0 0 0) to (10.4662 10.4662 10.4662) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000222921 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.466171 0 10.466171 0 10.466171 -3.5150338 -3848.2122 -3848.2122 -3848.2122 -3848.2122 -3848.2122 2.2443238e-13 4.1886469e-13 8.8591131e-13 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192 Ave neighs/atom = 274 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.439379230290154 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 10.0003 10.0003 10.0003 Created orthogonal box = (0 0 0) to (10.0003 10.0003 10.0003) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000219107 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.000342 0 10.000342 0 10.000342 -3.8921472 -4419.7953 -4419.7953 -4419.7953 -4419.7953 -4419.7953 -9.4526714e-13 -1.0630402e-12 -5.5989134e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2240 Ave neighs/atom = 280 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.486518402669736 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 9.66189 9.66189 9.66189 Created orthogonal box = (0 0 0) to (9.66189 9.66189 9.66189) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000151157 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.661892 0 9.661892 0 9.661892 -4.1750573 -4858.692 -4858.692 -4858.692 -4858.692 -4858.692 6.1630055e-13 1.2852504e-12 1.326561e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2336 Ave neighs/atom = 292 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.521882162953103 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 9.39591 9.39591 9.39591 Created orthogonal box = (0 0 0) to (9.39591 9.39591 9.39591) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000113964 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.395911 0 9.395911 0 9.395911 -4.4016135 -5176.4789 -5176.4789 -5176.4789 -5176.4789 -5176.4789 -1.2695672e-12 -1.7141252e-12 -6.7441505e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624 Ave neighs/atom = 328 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.550201682910066 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 9.17677 9.17677 9.17677 Created orthogonal box = (0 0 0) to (9.17677 9.17677 9.17677) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.98431e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.176773 0 9.176773 0 9.176773 -4.5878535 -5339.5787 -5339.5787 -5339.5787 -5339.5787 -5339.5787 -2.4341315e-12 -3.8335611e-13 -1.2214348e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2848 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2848 Ave neighs/atom = 356 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.573481684682924 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.99042 8.99042 8.99042 Created orthogonal box = (0 0 0) to (8.99042 8.99042 8.99042) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 8.2016e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.990423 0 8.990423 0 8.990423 -4.7430512 -5427.3066 -5427.3066 -5427.3066 -5427.3066 -5427.3066 -1.0911224e-12 -1.0014804e-12 -7.676343e-13 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3040 ave 3040 max 3040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3040 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.592881396548229 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.82831 8.82831 8.82831 Created orthogonal box = (0 0 0) to (8.82831 8.82831 8.82831) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.48634e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.828315 0 8.828315 0 8.828315 -4.8742573 -5455.0058 -5455.0058 -5455.0058 -5455.0058 -5455.0058 -1.0561533e-12 1.8770167e-12 1.7254164e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3328 Ave neighs/atom = 416 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.60928215955793 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.68486 8.68486 8.68486 Created orthogonal box = (0 0 0) to (8.68486 8.68486 8.68486) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.68486 0 8.68486 0 8.68486 -4.9861 -5392.7229 -5392.7229 -5392.7229 -5392.7229 -5392.7229 1.4688029e-12 -2.9643222e-12 -2.6725637e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3328 Ave neighs/atom = 416 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.623262499824395 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.55621 8.55621 8.55621 Created orthogonal box = (0 0 0) to (8.55621 8.55621 8.55621) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.556207 0 8.556207 0 8.556207 -5.0820249 -5355.2427 -5355.2427 -5355.2427 -5355.2427 -5355.2427 2.6368704e-12 -1.0527654e-12 -1.2592973e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3520 ave 3520 max 3520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3520 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.635253113176681 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.43958 8.43958 8.43958 Created orthogonal box = (0 0 0) to (8.43958 8.43958 8.43958) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000146151 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.439584 0 8.439584 0 8.439584 -5.1652721 -5190.3237 -5190.3237 -5190.3237 -5190.3237 -5190.3237 -1.2428736e-12 -1.8669111e-12 -2.6020588e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 464 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.645659015184446 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.33293 8.33293 8.33293 Created orthogonal box = (0 0 0) to (8.33293 8.33293 8.33293) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 8.2016e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.332932 0 8.332932 0 8.332932 -5.2375226 -5050.848 -5050.848 -5050.848 -5050.848 -5050.848 8.494424e-12 1.8855712e-12 2.3788748e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 464 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.654690321977432 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.23468 8.23468 8.23468 Created orthogonal box = (0 0 0) to (8.23468 8.23468 8.23468) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.19888e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.23468 0 8.23468 0 8.23468 -5.2997648 -4797.5273 -4797.5273 -4797.5273 -4797.5273 -4797.5273 -2.1772033e-12 -8.5067047e-12 -1.0568135e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3904 ave 3904 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3904 Ave neighs/atom = 488 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.6624705951876 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.1436 8.1436 8.1436 Created orthogonal box = (0 0 0) to (8.1436 8.1436 8.1436) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.98431e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.143601 0 8.143601 0 8.143601 -5.3530319 -4563.7335 -4563.7335 -4563.7335 -4563.7335 -4563.7335 1.7713363e-12 1.0372655e-11 1.1765782e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3904 ave 3904 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3904 Ave neighs/atom = 488 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.669128993307304 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 8.05872 8.05872 8.05872 Created orthogonal box = (0 0 0) to (8.05872 8.05872 8.05872) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.00011301 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.058718 0 8.058718 0 8.058718 -5.3989627 -4230.8728 -4230.8728 -4230.8728 -4230.8728 -4230.8728 -1.2058523e-11 -1.1092328e-11 -1.0489825e-11 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4192 ave 4192 max 4192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4192 Ave neighs/atom = 524 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.674870334055084 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.97924 7.97924 7.97924 Created orthogonal box = (0 0 0) to (7.97924 7.97924 7.97924) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.41346e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.979242 0 7.979242 0 7.979242 -5.4379715 -3962.7206 -3962.7206 -3962.7206 -3962.7206 -3962.7206 2.4963209e-12 1.352008e-12 1.4821119e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4192 ave 4192 max 4192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4192 Ave neighs/atom = 524 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.679746439266044 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.90452 7.90452 7.90452 Created orthogonal box = (0 0 0) to (7.90452 7.90452 7.90452) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.00815e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.904525 0 7.904525 0 7.904525 -5.4712268 -3562.9317 -3562.9317 -3562.9317 -3562.9317 -3562.9317 -5.2628287e-12 -7.8934077e-13 9.3211586e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4768 Ave neighs/atom = 596 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.68390335202309 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.83403 7.83403 7.83403 Created orthogonal box = (0 0 0) to (7.83403 7.83403 7.83403) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.91278e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.834029 0 7.834029 0 7.834029 -5.498612 -3125.9014 -3125.9014 -3125.9014 -3125.9014 -3125.9014 1.4947329e-11 9.5382347e-12 8.6709398e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 157.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4768 Ave neighs/atom = 596 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.687326501626246 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.7673 7.7673 7.7673 Created orthogonal box = (0 0 0) to (7.7673 7.7673 7.7673) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.29153e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.767302 0 7.767302 0 7.767302 -5.5206376 -2727.4113 -2727.4113 -2727.4113 -2727.4113 -2727.4113 -2.4749593e-13 3.2967948e-12 1.4937389e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 632 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.6900797011571 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.70396 7.70396 7.70396 Created orthogonal box = (0 0 0) to (7.70396 7.70396 7.70396) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.10352e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.703963 0 7.703963 0 7.703963 -5.5382599 -2227.4049 -2227.4049 -2227.4049 -2227.4049 -2227.4049 1.3058661e-11 5.4480185e-12 -1.0471205e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 632 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.692282484832445 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.64368 7.64368 7.64368 Created orthogonal box = (0 0 0) to (7.64368 7.64368 7.64368) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.69685e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.643683 0 7.643683 0 7.643683 -5.5513284 -1693.6612 -1693.6612 -1693.6612 -1693.6612 -1693.6612 5.6081002e-12 -6.9932113e-12 -3.6506244e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 632 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.69391605554991 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.58618 7.58618 7.58618 Created orthogonal box = (0 0 0) to (7.58618 7.58618 7.58618) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.10352e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.58618 0 7.58618 0 7.58618 -5.5606461 -1212.5668 -1212.5668 -1212.5668 -1212.5668 -1212.5668 1.3353042e-11 2.6900859e-12 1.2803354e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 632 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.695080766368675 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.53121 7.53121 7.53121 Created orthogonal box = (0 0 0) to (7.53121 7.53121 7.53121) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.51019e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.531211 0 7.531211 0 7.531211 -5.5660724 -621.88889 -621.88889 -621.88889 -621.88889 -621.88889 1.0089957e-11 2.8354329e-11 2.3928601e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 656 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.695759051056025 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.47856 7.47856 7.47856 Created orthogonal box = (0 0 0) to (7.47856 7.47856 7.47856) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.91278e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.47856 0 7.47856 0 7.47856 -5.5678295 -0.00041898484 -0.00041898484 -0.00041898484 -0.00041898485 -0.00041898484 -5.6732028e-12 -3.2566625e-12 4.2355872e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 656 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.695978684785031 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.44272 7.44272 7.44272 Created orthogonal box = (0 0 0) to (7.44272 7.44272 7.44272) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.07967e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.442716 0 7.442716 0 7.442716 -5.5669859 457.08411 457.08411 457.08411 457.08411 457.08411 1.5375984e-12 4.2549446e-13 1.4968936e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 656 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.695873233265238 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.40499 7.40499 7.40499 Created orthogonal box = (0 0 0) to (7.40499 7.40499 7.40499) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.22272e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.404992 0 7.404992 0 7.404992 -5.5645209 879.7581 879.7581 879.7581 879.7581 879.7581 2.1728526e-11 1.1897284e-11 1.2016428e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 656 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.695565118644248 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.36518 7.36518 7.36518 Created orthogonal box = (0 0 0) to (7.36518 7.36518 7.36518) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.19888e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.154 | 5.154 | 5.154 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.36518 0 7.36518 0 7.36518 -5.5597977 1451.1434 1451.1434 1451.1434 1451.1434 1451.1434 -5.1660132e-12 -2.2455079e-11 -2.125579e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 704 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.694974713736179 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.32303 7.32303 7.32303 Created orthogonal box = (0 0 0) to (7.32303 7.32303 7.32303) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.50883e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.323034 0 7.323034 0 7.323034 -5.5522829 1965.774 1965.774 1965.774 1965.774 1965.774 3.3778477e-12 -2.4105386e-12 -9.2869627e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 704 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.694035363851241 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.27826 7.27826 7.27826 Created orthogonal box = (0 0 0) to (7.27826 7.27826 7.27826) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.31538e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.278264 0 7.278264 0 7.278264 -5.541893 2695.4919 2695.4919 2695.4919 2695.4919 2695.4919 -1.4128947e-11 -2.7465838e-11 -3.1690815e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 728 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.692736626547762 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.23052 7.23052 7.23052 Created orthogonal box = (0 0 0) to (7.23052 7.23052 7.23052) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 9.70364e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.230522 0 7.230522 0 7.230522 -5.5272659 3535.7143 3535.7143 3535.7143 3535.7143 3535.7143 6.1445025e-12 1.1738778e-11 7.2893727e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 728 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.690908237905343 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.17938 7.17938 7.17938 Created orthogonal box = (0 0 0) to (7.17938 7.17938 7.17938) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.91278e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.179383 0 7.179383 0 7.179383 -5.5073037 4511.9937 4511.9937 4511.9937 4511.9937 4511.9937 -1.923953e-11 -1.5421949e-11 -2.152995e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 728 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.688412962678547 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.12433 7.12433 7.12433 Created orthogonal box = (0 0 0) to (7.12433 7.12433 7.12433) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.41346e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.124329 0 7.124329 0 7.124329 -5.4811616 5359.7824 5359.7824 5359.7824 5359.7824 5359.7824 -1.3163563e-11 2.3172774e-11 1.676589e-11 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5920 Ave neighs/atom = 740 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.685145200672256 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 7.06471 7.06471 7.06471 Created orthogonal box = (0 0 0) to (7.06471 7.06471 7.06471) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.19888e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.06471 0 7.06471 0 7.06471 -5.4473838 6688.2764 6688.2764 6688.2764 6688.2764 6688.2764 -1.0094132e-11 -3.7719733e-11 -4.2295888e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6400 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6400 Ave neighs/atom = 800 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.680922977511658 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.9997 6.9997 6.9997 Created orthogonal box = (0 0 0) to (6.9997 6.9997 6.9997) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.999698 0 6.999698 0 6.999698 -5.4030618 8126.4755 8126.4755 8126.4755 8126.4755 8126.4755 2.8163971e-11 -2.6366056e-12 -1.0983662e-11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6400 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6400 Ave neighs/atom = 800 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.675382720067786 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.92822 6.92822 6.92822 Created orthogonal box = (0 0 0) to (6.92822 6.92822 6.92822) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.60555e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.928221 0 6.928221 0 6.928221 -5.3441611 10065.865 10065.865 10065.865 10065.865 10065.865 1.67401e-11 4.3716385e-11 3.240535e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6784 ave 6784 max 6784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6784 Ave neighs/atom = 848 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.668020131987114 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.84885 6.84885 6.84885 Created orthogonal box = (0 0 0) to (6.84885 6.84885 6.84885) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.848849 0 6.848849 0 6.848849 -5.2648297 12491.546 12491.546 12491.546 12491.546 12491.546 2.3726408e-11 -3.3955168e-12 -1.5234896e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7072 Ave neighs/atom = 884 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.658103707177389 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.75962 6.75962 6.75962 Created orthogonal box = (0 0 0) to (6.75962 6.75962 6.75962) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 9.5129e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.165 | 5.165 | 5.165 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.75962 0 6.75962 0 6.75962 -5.1568589 15484.648 15484.648 15484.648 15484.648 15484.648 -1.7848288e-11 1.6831695e-11 1.2961042e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7072 Ave neighs/atom = 884 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.644607362126489 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.65773 6.65773 6.65773 Created orthogonal box = (0 0 0) to (6.65773 6.65773 6.65773) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.38962e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.211 | 5.211 | 5.211 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.657733 0 6.657733 0 6.657733 -5.0068539 19584.082 19584.082 19584.082 19584.082 19584.082 -1.413077e-12 3.497441e-11 2.9999025e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7536 Ave neighs/atom = 942 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.625856739403839 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.53899 6.53899 6.53899 Created orthogonal box = (0 0 0) to (6.53899 6.53899 6.53899) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.10352e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.211 | 5.211 | 5.211 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.538993 0 6.538993 0 6.538993 -4.7936271 24826.933 24826.933 24826.933 24826.933 24826.933 3.6695181e-12 -4.0016471e-11 -4.4580789e-11 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8112 Ave neighs/atom = 1014 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.59920338190248 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.3967 6.3967 6.3967 Created orthogonal box = (0 0 0) to (6.3967 6.3967 6.3967) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.41346e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.211 | 5.211 | 5.211 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.3967 0 6.3967 0 6.3967 -4.4735467 32934.017 32934.017 32934.017 32934.017 32934.017 9.7930427e-12 -5.5656259e-11 -5.5543103e-11 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8496 Ave neighs/atom = 1062 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.559193343613474 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.21914 6.21914 6.21914 Created orthogonal box = (0 0 0) to (6.21914 6.21914 6.21914) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.89165e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.225 | 5.225 | 5.225 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.219138 0 6.219138 0 6.219138 -3.9613384 45202.817 45202.817 45202.817 45202.817 45202.817 4.1861258e-12 -1.3075043e-10 -1.0991352e-10 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9168 ave 9168 max 9168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9168 Ave neighs/atom = 1146 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.495167295468645 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.98285 5.98285 5.98285 Created orthogonal box = (0 0 0) to (5.98285 5.98285 5.98285) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.07967e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 5.225 | 5.225 | 5.225 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.98285 0 5.98285 0 5.98285 -3.0434663 67859.207 67859.207 67859.207 67859.207 67859.207 -7.4095678e-11 1.9950469e-10 1.9172166e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10320 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10320 Ave neighs/atom = 1290 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.380433283702344 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:00