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 = 5.44604 5.44604 5.44604 Created orthogonal box = (0 0 0) to (5.44604 5.44604 5.44604) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 0.000102997 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 5.44604 0 5.44604 0 5.44604 -0.24555635 -4773.0191 -4773.0191 -4773.0191 -4773.0191 5.565299e-14 -3.9790544e-14 -1.925002e-13 Loop time of 1.90735e-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 | | 1.907e-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 = -0.06138908646401 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 = 5.08113 5.08113 5.08113 Created orthogonal box = (0 0 0) to (5.08113 5.08113 5.08113) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 8.60691e-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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 5.081135 0 5.081135 0 5.081135 -0.36691057 -8481.9383 -8481.9383 -8481.9383 -8481.9383 1.9249886e-13 6.0712451e-13 2.5026507e-13 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 = -0.0917276431858407 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 = 4.85498 4.85498 4.85498 Created orthogonal box = (0 0 0) to (4.85498 4.85498 4.85498) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 4.60148e-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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.854981 0 4.854981 0 4.854981 -0.47429819 -12293.937 -12293.937 -12293.937 -12293.937 6.2188594e-13 1.2164488e-12 2.3188614e-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: 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 = -0.118574547502601 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 = 4.69067 4.69067 4.69067 Created orthogonal box = (0 0 0) to (4.69067 4.69067 4.69067) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 5.88894e-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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.690668 0 4.690668 0 4.690668 -0.57257306 -15950.818 -15950.818 -15950.818 -15950.818 1.7609702e-13 -5.8362383e-13 3.7702015e-13 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: 5728 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5728 Ave neighs/atom = 1432 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.143143265891906 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 = 4.56154 4.56154 4.56154 Created orthogonal box = (0 0 0) to (4.56154 4.56154 4.56154) 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.561538 0 4.561538 0 4.561538 -0.66387777 -19469.559 -19469.559 -19469.559 -19469.559 -1.18731e-13 2.2394176e-12 2.4959818e-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: 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: 6016 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6016 Ave neighs/atom = 1504 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.165969443458764 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 = 4.45515 4.45515 4.45515 Created orthogonal box = (0 0 0) to (4.45515 4.45515 4.45515) 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.455149 0 4.455149 0 4.455149 -0.74929586 -22811.807 -22811.807 -22811.807 -22811.807 -7.8527614e-13 -2.041276e-12 -2.4002734e-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: 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 = -0.187323964204736 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 = 4.36468 4.36468 4.36468 Created orthogonal box = (0 0 0) to (4.36468 4.36468 4.36468) 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.364679 0 4.364679 0 4.364679 -0.82980981 -26063.629 -26063.629 -26063.629 -26063.629 4.0959839e-13 1.833857e-12 2.5215697e-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: 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: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6976 Ave neighs/atom = 1744 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.207452451778387 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 = 4.28598 4.28598 4.28598 Created orthogonal box = (0 0 0) to (4.28598 4.28598 4.28598) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 5.79357e-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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.285977 0 4.285977 0 4.285977 -0.90557923 -28930.29 -28930.29 -28930.29 -28930.29 -4.1851385e-13 1.0862055e-12 5.7419824e-13 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7456 Ave neighs/atom = 1864 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.226394806409426 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 = 4.21633 4.21633 4.21633 Created orthogonal box = (0 0 0) to (4.21633 4.21633 4.21633) 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.216332 0 4.216332 0 4.216332 -0.97675679 -31476.8 -31476.8 -31476.8 -31476.8 1.3216885e-12 -7.7406771e-12 -1.0366673e-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: 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: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7840 Ave neighs/atom = 1960 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.244189198428902 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 = 4.15387 4.15387 4.15387 Created orthogonal box = (0 0 0) to (4.15387 4.15387 4.15387) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 0.000102043 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 4.153873 0 4.153873 0 4.153873 -1.0436545 -33758.78 -33758.78 -33758.78 -33758.78 6.6058254e-13 2.3543762e-12 1.0894083e-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: 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: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7936 Ave neighs/atom = 1984 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.260913631385572 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 = 4.09725 4.09725 4.09725 Created orthogonal box = (0 0 0) to (4.09725 4.09725 4.09725) 1 by 1 by 1 MPI processor grid Created 4 atoms Time spent = 7.89165e-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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:90) Last command: run 0