LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.54543 4.54543 4.54543 Created orthogonal box = (0 0 0) to (4.54543 4.54543 4.54543) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 0.000111103 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.364 | 4.364 | 4.364 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.54543 0 4.54543 0 4.54543 -3.9828638 13235.965 13235.965 13235.965 13235.965 6.460919e-12 -4.8831452e-12 -3.0186716e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.995715945875343 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.24087 4.24087 4.24087 Created orthogonal box = (0 0 0) to (4.24087 4.24087 4.24087) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 6.10352e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.375 | 4.375 | 4.375 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.24087 0 4.24087 0 4.24087 -4.0300916 -18061.58 -18061.58 -18061.58 -18061.58 -3.0099827e-12 6.8543794e-12 2.5587557e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.00752291158799 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05212 4.05212 4.05212 Created orthogonal box = (0 0 0) to (4.05212 4.05212 4.05212) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 5.60284e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.375 | 4.375 | 4.375 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.052116 0 4.052116 0 4.052116 -4.3943145 -119689.08 -119689.08 -119689.08 -119689.08 7.0935668e-12 2.1907294e-11 6.3827741e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 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: 1472 ave 1472 max 1472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472 Ave neighs/atom = 368 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.09857861654529 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.91498 3.91498 3.91498 Created orthogonal box = (0 0 0) to (3.91498 3.91498 3.91498) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 8.2016e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.375 | 4.375 | 4.375 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.914976 0 3.914976 0 3.914976 -5.1739402 -280046.62 -280046.62 -280046.62 -280046.62 -7.7011526e-12 4.5062711e-11 1.4877606e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 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 = 380 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.29348505326196 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.8072 3.8072 3.8072 Created orthogonal box = (0 0 0) to (3.8072 3.8072 3.8072) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.375 | 4.375 | 4.375 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.807201 0 3.807201 0 3.807201 -6.2859954 -471774.2 -471774.2 -471774.2 -471774.2 -3.8370549e-11 1.665722e-11 6.4463215e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 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: 1712 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.57149884469122 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.71841 3.71841 3.71841 Created orthogonal box = (0 0 0) to (3.71841 3.71841 3.71841) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.48091e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.718406 0 3.718406 0 3.718406 -7.6392978 -690574.61 -690574.61 -690574.61 -690574.61 -6.3747707e-12 4.1756564e-11 -3.4726325e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 1832 ave 1832 max 1832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.9098244527791 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6429 3.6429 3.6429 Created orthogonal box = (0 0 0) to (3.6429 3.6429 3.6429) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.40939e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.642897 0 3.642897 0 3.642897 -9.1834562 -932613.93 -932613.93 -932613.93 -932613.93 8.8446325e-12 1.0481509e-10 9.8956401e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 1832 ave 1832 max 1832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.29586404176594 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.57721 3.57721 3.57721 Created orthogonal box = (0 0 0) to (3.57721 3.57721 3.57721) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.577211 0 3.577211 0 3.577211 -10.87763 -1190325.8 -1190325.8 -1190325.8 -1190325.8 -4.7290587e-11 -7.0059286e-11 -4.7905342e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2120 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.71940754092275 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51908 3.51908 3.51908 Created orthogonal box = (0 0 0) to (3.51908 3.51908 3.51908) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.519083 0 3.519083 0 3.519083 -12.685305 -1455048.1 -1455048.1 -1455048.1 -1455048.1 -3.8185423e-11 6.5560944e-11 -9.1216526e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2216 ave 2216 max 2216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2216 Ave neighs/atom = 554 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.17132615055358 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.46695 3.46695 3.46695 Created orthogonal box = (0 0 0) to (3.46695 3.46695 3.46695) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.50475e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.466952 0 3.466952 0 3.466952 -14.572231 -1718219.3 -1718219.3 -1718219.3 -1718219.3 -3.3347796e-11 -1.2046891e-10 -7.9834623e-11 Loop time of 0 on 1 procs for 0 steps with 4 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 | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2216 ave 2216 max 2216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2216 Ave neighs/atom = 554 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.6430576646564 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.4197 3.4197 3.4197 Created orthogonal box = (0 0 0) to (3.4197 3.4197 3.4197) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.21865e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.419697 0 3.419697 0 3.419697 -16.504829 -1967838.3 -1967838.3 -1967838.3 -1967838.3 -1.5637245e-11 -1.2605357e-10 -1.3197835e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2408 Ave neighs/atom = 602 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.12620734765335 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.37648 3.37648 3.37648 Created orthogonal box = (0 0 0) to (3.37648 3.37648 3.37648) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 2.6226e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.376481 0 3.376481 0 3.376481 -18.449786 -2195258.4 -2195258.4 -2195258.4 -2195258.4 -8.4981452e-11 1.5682219e-10 2.1155111e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2504 ave 2504 max 2504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.61244643811512 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.33667 3.33667 3.33667 Created orthogonal box = (0 0 0) to (3.33667 3.33667 3.33667) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 2.7895e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.33667 0 3.33667 0 3.33667 -20.377971 -2394411.3 -2394411.3 -2394411.3 -2394411.3 5.0576338e-11 1.2745874e-10 6.147777e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2504 ave 2504 max 2504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.0944927103672 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.29976 3.29976 3.29976 Created orthogonal box = (0 0 0) to (3.29976 3.29976 3.29976) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.40939e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.299764 0 3.299764 0 3.299764 -22.263207 -2556529.9 -2556529.9 -2556529.9 -2556529.9 6.0839605e-11 -2.11975e-10 -1.7862263e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.5658017914001 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.26537 3.26537 3.26537 Created orthogonal box = (0 0 0) to (3.26537 3.26537 3.26537) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 2.5034e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.26537 0 3.26537 0 3.26537 -24.079721 -2671903.6 -2671903.6 -2671903.6 -2671903.6 6.2420677e-11 -7.8290426e-11 2.2804367e-10 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.01993034572805 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.23317 3.23317 3.23317 Created orthogonal box = (0 0 0) to (3.23317 3.23317 3.23317) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.29018e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.233166 0 3.233166 0 3.233166 -25.802504 -2730883.5 -2730883.5 -2730883.5 -2730883.5 7.2159912e-11 2.1183474e-10 2.946852e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.450625959425 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.20289 3.20289 3.20289 Created orthogonal box = (0 0 0) to (3.20289 3.20289 3.20289) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.29018e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.202891 0 3.202891 0 3.202891 -27.40731 -2724769.1 -2724769.1 -2724769.1 -2724769.1 -1.9397326e-11 5.73712e-10 2.3792917e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 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: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728 Ave neighs/atom = 682 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.8518273847822 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.17433 3.17433 3.17433 Created orthogonal box = (0 0 0) to (3.17433 3.17433 3.17433) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.174326 0 3.174326 0 3.174326 -28.871067 -2644338.2 -2644338.2 -2644338.2 -2644338.2 1.1943816e-10 5.5428389e-11 -7.4727515e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728 Ave neighs/atom = 682 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.21776668740665 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14729 3.14729 3.14729 Created orthogonal box = (0 0 0) to (3.14729 3.14729 3.14729) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 6.19888e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.147288 0 3.147288 0 3.147288 -30.171177 -2479529.4 -2479529.4 -2479529.4 -2479529.4 -2.4491192e-10 -1.2624195e-10 -1.8305267e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3064 Ave neighs/atom = 766 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.54279426601325 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.12162 3.12162 3.12162 Created orthogonal box = (0 0 0) to (3.12162 3.12162 3.12162) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 6.79493e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.121623 0 3.121623 0 3.121623 -31.285121 -2219301.8 -2219301.8 -2219301.8 -2219301.8 2.236865e-11 -3.7907667e-10 -3.8764046e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3064 Ave neighs/atom = 766 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.82128028738385 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0972 3.0972 3.0972 Created orthogonal box = (0 0 0) to (3.0972 3.0972 3.0972) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.097198 0 3.097198 0 3.097198 -32.190281 -1852039.7 -1852039.7 -1852039.7 -1852039.7 5.6551123e-11 -2.7632822e-10 -3.4825225e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.04757017396567 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0739 3.0739 3.0739 Created orthogonal box = (0 0 0) to (3.0739 3.0739 3.0739) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 4.00543e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.073898 0 3.073898 0 3.073898 -32.864095 -1366925.3 -1366925.3 -1366925.3 -1366925.3 -1.2189421e-11 4.9817167e-10 2.9643058e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.21602363210985 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.05162 3.05162 3.05162 Created orthogonal box = (0 0 0) to (3.05162 3.05162 3.05162) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 2.90871e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.051624 0 3.051624 0 3.051624 -33.284395 -753340.4 -753340.4 -753340.4 -753340.4 -1.8601932e-10 -3.4598512e-10 -3.8571258e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.32109873513415 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.03029 3.03029 3.03029 Created orthogonal box = (0 0 0) to (3.03029 3.03029 3.03029) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.03029 0 3.03029 0 3.03029 -33.429319 48.620113 48.620113 48.620113 48.620113 4.9202121e-11 6.4682923e-10 6.9288584e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3544 Ave neighs/atom = 886 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.35732975258245 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.01577 3.01577 3.01577 Created orthogonal box = (0 0 0) to (3.01577 3.01577 3.01577) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.50475e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.015766 0 3.015766 0 3.015766 -33.354116 622058.75 622058.75 622058.75 622058.75 -1.5441373e-10 7.3331775e-10 3.8924568e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3544 Ave neighs/atom = 886 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.33852911121462 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.00048 3.00048 3.00048 Created orthogonal box = (0 0 0) to (3.00048 3.00048 3.00048) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.21865e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.00048 0 3.00048 0 3.00048 -33.096732 1386763.2 1386763.2 1386763.2 1386763.2 -3.2237977e-11 -3.4106696e-10 -4.3566042e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3544 Ave neighs/atom = 886 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.27418287604745 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.98435 2.98435 2.98435 Created orthogonal box = (0 0 0) to (2.98435 2.98435 2.98435) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 2.88486e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.984349 0 2.984349 0 2.984349 -32.59902 2319740.3 2319740.3 2319740.3 2319740.3 -1.0871693e-10 -2.7106199e-09 -2.6250539e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3736 Ave neighs/atom = 934 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.14975508233955 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.96727 2.96727 2.96727 Created orthogonal box = (0 0 0) to (2.96727 2.96727 2.96727) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.40939e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.967271 0 2.967271 0 2.967271 -31.78252 3481017 3481017 3481017 3481017 4.7993544e-10 -8.369812e-11 -4.4813295e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3736 Ave neighs/atom = 934 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.94563005083342 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.94913 2.94913 2.94913 Created orthogonal box = (0 0 0) to (2.94913 2.94913 2.94913) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.00407e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.94913 0 2.94913 0 2.94913 -30.537588 4939509.3 4939509.3 4939509.3 4939509.3 2.4172711e-10 2.0534712e-09 1.9871601e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3736 Ave neighs/atom = 934 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.6343969068882 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.92978 2.92978 2.92978 Created orthogonal box = (0 0 0) to (2.92978 2.92978 2.92978) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.38554e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.929785 0 2.929785 0 2.929785 -28.711252 6789702.3 6789702.3 6789702.3 6789702.3 -7.1956341e-11 5.7677749e-10 3.5469399e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 958 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.17781295517872 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.90906 2.90906 2.90906 Created orthogonal box = (0 0 0) to (2.90906 2.90906 2.90906) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 5.6982e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.909064 0 2.909064 0 2.909064 -26.086293 9164866.7 9164866.7 9164866.7 9164866.7 4.1601508e-11 5.601362e-09 5.5512765e-09 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 958 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.52157322927915 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88676 2.88676 2.88676 Created orthogonal box = (0 0 0) to (2.88676 2.88676 2.88676) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.00407e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.886756 0 2.886756 0 2.886756 -22.347944 12257614 12257614 12257614 12257614 1.0079813e-10 -3.7710329e-09 -2.4806049e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 958 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.58698608918442 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8626 2.8626 2.8626 Created orthogonal box = (0 0 0) to (2.8626 2.8626 2.8626) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 5.50747e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.862598 0 2.862598 0 2.862598 -17.028799 16354334 16354334 16354334 16354334 5.4086072e-11 2.8071106e-09 1.1741167e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 958 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.25719986922485 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.83626 2.83626 2.83626 Created orthogonal box = (0 0 0) to (2.83626 2.83626 2.83626) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.29018e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.836256 0 2.836256 0 2.836256 -9.4146833 21892220 21892220 21892220 21892220 -6.9546847e-10 1.8127248e-09 2.5314925e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4216 Ave neighs/atom = 1054 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.35367083263692 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.80729 2.80729 2.80729 Created orthogonal box = (0 0 0) to (2.80729 2.80729 2.80729) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.79086e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.807293 0 2.807293 0 2.807293 1.6227357 29559232 29559232 29559232 29559232 -2.6215563e-10 -2.8010436e-09 -3.3832917e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 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: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4216 Ave neighs/atom = 1054 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 0.405683924303007 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.77513 2.77513 2.77513 Created orthogonal box = (0 0 0) to (2.77513 2.77513 2.77513) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.493 | 4.493 | 4.493 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.775132 0 2.775132 0 2.775132 17.934886 40493415 40493415 40493415 40493415 1.2424771e-10 1.3529473e-09 -2.9578545e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 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: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4240 Ave neighs/atom = 1060 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 4.48372146983157 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.73898 2.73898 2.73898 Created orthogonal box = (0 0 0) to (2.73898 2.73898 2.73898) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.493 | 4.493 | 4.493 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.738976 0 2.738976 0 2.738976 42.721687 56686861 56686861 56686861 56686861 4.6427321e-10 6.9841434e-09 1.7505698e-09 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 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: 4624 ave 4624 max 4624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4624 Ave neighs/atom = 1156 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 10.6804218274984 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.69769 2.69769 2.69769 Created orthogonal box = (0 0 0) to (2.69769 2.69769 2.69769) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.19481e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.493 | 4.493 | 4.493 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.697692 0 2.697692 0 2.697692 81.867748 81869437 81869437 81869437 81869437 -1.129275e-09 -1.5482351e-09 3.1866133e-09 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 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: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4816 Ave neighs/atom = 1204 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 20.4669368806363 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.64958 2.64958 2.64958 Created orthogonal box = (0 0 0) to (2.64958 2.64958 2.64958) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.50475e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.493 | 4.493 | 4.493 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.649579 0 2.649579 0 2.649579 147.12846 1.2367959e+08 1.2367959e+08 1.2367959e+08 1.2367959e+08 -1.0886399e-09 -1.5579322e-09 -8.2673579e-09 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 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: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5008 Ave neighs/atom = 1252 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 36.7821152866235 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.59192 2.59192 2.59192 Created orthogonal box = (0 0 0) to (2.59192 2.59192 2.59192) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.493 | 4.493 | 4.493 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.591922 0 2.591922 0 2.591922 264.69631 1.9963531e+08 1.9963531e+08 1.9963531e+08 1.9963531e+08 1.0027588e-09 9.0750369e-10 3.0751737e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 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 = 1408 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 66.1740787231285 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.51997 2.51997 2.51997 Created orthogonal box = (0 0 0) to (2.51997 2.51997 2.51997) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.19481e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.493 | 4.493 | 4.493 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.519974 0 2.519974 0 2.519974 502.67866 3.5718817e+08 3.5718817e+08 3.5718817e+08 3.5718817e+08 1.6860291e-09 3.1982282e-08 -8.1447049e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 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 = 1480 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 125.669665501066 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.42423 2.42423 2.42423 Created orthogonal box = (0 0 0) to (2.42423 2.42423 2.42423) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 3.09944e-05 secs WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 4.514 | 4.514 | 4.514 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 2.42423 0 2.42423 0 2.42423 1086.3199 7.6306893e+08 7.6306893e+08 7.6306893e+08 7.6306893e+08 1.5633114e-08 -5.6292078e-09 2.5427763e-08 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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 | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626 ave 4626 max 4626 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 = 1600 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 271.579976890638 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:01