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 = 4.85304 4.85304 4.85304 Created orthogonal box = (0 0 0) to (4.85304 4.85304 4.85304) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 0.000104189 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.331 | 4.331 | 4.331 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 4.85304 0 4.85304 0 4.85304 -2.1014559 -50579.871 -50579.871 -50579.871 -50579.871 0 -3.8906215e-13 -7.781243e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 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: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 50 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.0507279341387 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 = 4.52787 4.52787 4.52787 Created orthogonal box = (0 0 0) to (4.52787 4.52787 4.52787) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 6.50883e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.331 | 4.331 | 4.331 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 4.527868 0 4.527868 0 4.527868 -2.956334 -78893.795 -78893.795 -78893.795 -78893.795 -1.9161933e-12 2.8742899e-12 9.5809664e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 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: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.47816699454132 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 = 4.32634 4.32634 4.32634 Created orthogonal box = (0 0 0) to (4.32634 4.32634 4.32634) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 8.29697e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.331 | 4.331 | 4.331 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 4.32634 0 4.32634 0 4.32634 -3.6082028 -96749.865 -96749.865 -96749.865 -96749.865 -5.4915969e-13 -4.3932776e-12 -4.9424373e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 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: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.80410142187233 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 = 4.17992 4.17992 4.17992 Created orthogonal box = (0 0 0) to (4.17992 4.17992 4.17992) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.331 | 4.331 | 4.331 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 4.179919 0 4.179919 0 4.179919 -4.1007798 -98232.342 -98232.342 -98232.342 -98232.342 -1.8267464e-12 -3.0445773e-12 -6.0891546e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 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: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.05038988182559 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 = 4.06485 4.06485 4.06485 Created orthogonal box = (0 0 0) to (4.06485 4.06485 4.06485) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 4.3869e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 4.06485 0 4.06485 0 4.06485 -4.4447071 -90544.634 -90544.634 -90544.634 -90544.634 0 -6.6210524e-13 -1.3242105e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.22235356668947 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 = 3.97005 3.97005 3.97005 Created orthogonal box = (0 0 0) to (3.97005 3.97005 3.97005) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.970046 0 3.970046 0 3.970046 -4.7114834 -98160.807 -98160.807 -98160.807 -98160.807 7.1067981e-13 -1.4213596e-12 2.1320394e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.35574172179826 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 = 3.88943 3.88943 3.88943 Created orthogonal box = (0 0 0) to (3.88943 3.88943 3.88943) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 4.88758e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.889426 0 3.889426 0 3.889426 -4.9518761 -108157.12 -108157.12 -108157.12 -108157.12 -6.0463606e-12 -9.0695409e-12 -6.0463606e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.47593804564191 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 = 3.81929 3.81929 3.81929 Created orthogonal box = (0 0 0) to (3.81929 3.81929 3.81929) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.31266e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.819294 0 3.819294 0 3.819294 -5.1714339 -117028.43 -117028.43 -117028.43 -117028.43 -7.9819927e-12 -5.5873949e-12 -1.5963985e-12 Loop time of 0 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.58571696068427 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 = 3.75723 3.75723 3.75723 Created orthogonal box = (0 0 0) to (3.75723 3.75723 3.75723) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.60012e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.757233 0 3.757233 0 3.757233 -5.3734928 -125623.99 -125623.99 -125623.99 -125623.99 5.8991609e-12 6.0195185e-12 2.1451494e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.68674638605041 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 = 3.70157 3.70157 3.70157 Created orthogonal box = (0 0 0) to (3.70157 3.70157 3.70157) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.47955e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.701574 0 3.701574 0 3.701574 -5.5621063 -134716.8 -134716.8 -134716.8 -134716.8 2.7263047e-12 1.3563023e-12 1.142582e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.78105313500858 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 = 3.65112 3.65112 3.65112 Created orthogonal box = (0 0 0) to (3.65112 3.65112 3.65112) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.31402e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.651121 0 3.651121 0 3.651121 -5.7380917 -139637.82 -139637.82 -139637.82 -139637.82 -4.276509e-12 5.3284606e-12 3.1299799e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.86904583158476 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 = 3.60498 3.60498 3.60498 Created orthogonal box = (0 0 0) to (3.60498 3.60498 3.60498) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.59876e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.604981 0 3.604981 0 3.604981 -5.8954032 -135555.6 -135555.6 -135555.6 -135555.6 -6.0658964e-12 -8.4833564e-12 -6.7036312e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.94770157679373 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 = 3.56248 3.56248 3.56248 Created orthogonal box = (0 0 0) to (3.56248 3.56248 3.56248) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.21729e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.562475 0 3.562475 0 3.562475 -6.0290178 -124983.39 -124983.39 -124983.39 -124983.39 1.8441931e-13 -9.9586427e-12 -3.8113324e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.01450888198123 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 = 3.52307 3.52307 3.52307 Created orthogonal box = (0 0 0) to (3.52307 3.52307 3.52307) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.523072 0 3.523072 0 3.523072 -6.1390259 -112354.83 -112354.83 -112354.83 -112354.83 8.0719744e-12 1.3220242e-11 1.6271067e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.06951292705264 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 = 3.48635 3.48635 3.48635 Created orthogonal box = (0 0 0) to (3.48635 3.48635 3.48635) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.486349 0 3.486349 0 3.486349 -6.2287393 -99979.444 -99979.444 -99979.444 -99979.444 -1.1150054e-12 -2.0988336e-12 -7.8706261e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.11436966252537 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 = 3.45197 3.45197 3.45197 Created orthogonal box = (0 0 0) to (3.45197 3.45197 3.45197) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.21729e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.451966 0 3.451966 0 3.451966 -6.3015908 -87906.815 -87906.815 -87906.815 -87906.815 -3.4797522e-12 4.8648962e-12 5.6757123e-12 Loop time of 0 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.15079541847187 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 = 3.41964 3.41964 3.41964 Created orthogonal box = (0 0 0) to (3.41964 3.41964 3.41964) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.419642 0 3.419642 0 3.419642 -6.3601275 -75777.208 -75777.208 -75777.208 -75777.208 -4.4133911e-12 -1.0981351e-11 -6.2551999e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.18006374132694 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 = 3.38914 3.38914 3.38914 Created orthogonal box = (0 0 0) to (3.38914 3.38914 3.38914) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.389144 0 3.389144 0 3.389144 -6.406327 -63718.598 -63718.598 -63718.598 -63718.598 -5.5777697e-13 -3.5519237e-12 -4.4800646e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.20316350257641 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 = 3.36028 3.36028 3.36028 Created orthogonal box = (0 0 0) to (3.36028 3.36028 3.36028) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.360277 0 3.360277 0 3.360277 -6.4419708 -52023.42 -52023.42 -52023.42 -52023.42 -2.1792264e-12 2.5637957e-12 2.4172931e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.22098537718691 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 = 3.33287 3.33287 3.33287 Created orthogonal box = (0 0 0) to (3.33287 3.33287 3.33287) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.361 | 4.361 | 4.361 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.332874 0 3.332874 0 3.332874 -6.4686483 -40760.893 -40760.893 -40760.893 -40760.893 -2.3272638e-12 1.6516066e-12 6.1559882e-12 Loop time of 0 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.23432414599024 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 = 3.3068 3.3068 3.3068 Created orthogonal box = (0 0 0) to (3.3068 3.3068 3.3068) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.306796 0 3.306796 0 3.306796 -6.4876547 -29791.837 -29791.837 -29791.837 -29791.837 1.3835374e-12 -1.8447166e-12 9.8384883e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.24382734908981 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 = 3.28192 3.28192 3.28192 Created orthogonal box = (0 0 0) to (3.28192 3.28192 3.28192) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.281919 0 3.281919 0 3.281919 -6.5000717 -19335.879 -19335.879 -19335.879 -19335.879 -1.5724869e-13 -5.0319581e-12 -5.0319581e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.25003583835873 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 = 3.25814 3.25814 3.25814 Created orthogonal box = (0 0 0) to (3.25814 3.25814 3.25814) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.258138 0 3.258138 0 3.258138 -6.5069284 -9449.7353 -9449.7353 -9449.7353 -9449.7353 1.0607331e-11 7.071554e-12 1.3500239e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.25346421541319 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 = 3.23536 3.23536 3.23536 Created orthogonal box = (0 0 0) to (3.23536 3.23536 3.23536) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.31266e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.23536 0 3.23536 0 3.23536 -6.5090581 -1.1724833 -1.1724833 -1.1724833 -1.1724833 7.3861018e-12 -1.116122e-11 -7.2219662e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.25452905025903 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 = 3.21985 3.21985 3.21985 Created orthogonal box = (0 0 0) to (3.21985 3.21985 3.21985) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.38419e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.219853 0 3.219853 0 3.219853 -6.5080709 6611.9739 6611.9739 6611.9739 6611.9739 3.3303699e-13 -1.332148e-12 9.3250357e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.25403544968549 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 = 3.20353 3.20353 3.20353 Created orthogonal box = (0 0 0) to (3.20353 3.20353 3.20353) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.203533 0 3.203533 0 3.203533 -6.5048876 13537.948 13537.948 13537.948 13537.948 -5.0722921e-13 -1.4878724e-11 -1.6231335e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.25244382386675 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 = 3.18631 3.18631 3.18631 Created orthogonal box = (0 0 0) to (3.18631 3.18631 3.18631) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.18631 0 3.18631 0 3.18631 -6.4992715 20582.008 20582.008 20582.008 20582.008 1.0825478e-11 -9.622647e-12 4.1239916e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.24963575259734 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 = 3.16808 3.16808 3.16808 Created orthogonal box = (0 0 0) to (3.16808 3.16808 3.16808) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.31266e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.168077 0 3.168077 0 3.168077 -6.4909001 28018.789 28018.789 28018.789 28018.789 -1.3635718e-11 -3.4963381e-12 -6.2934085e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.24545005445109 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 = 3.14871 3.14871 3.14871 Created orthogonal box = (0 0 0) to (3.14871 3.14871 3.14871) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.148709 0 3.148709 0 3.148709 -6.4793265 36004.502 36004.502 36004.502 36004.502 -2.8490037e-12 -8.5470111e-12 -4.2735056e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.23966326052771 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 = 3.12805 3.12805 3.12805 Created orthogonal box = (0 0 0) to (3.12805 3.12805 3.12805) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.128054 0 3.128054 0 3.128054 -6.4639598 44799.969 44799.969 44799.969 44799.969 -2.5425876e-12 7.6277627e-12 -2.9058144e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.23197989112032 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 = 3.10593 3.10593 3.10593 Created orthogonal box = (0 0 0) to (3.10593 3.10593 3.10593) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.105931 0 3.105931 0 3.105931 -6.4437807 55866.054 55866.054 55866.054 55866.054 1.1131314e-12 -3.7104381e-13 8.9050515e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.22189036140943 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 = 3.08211 3.08211 3.08211 Created orthogonal box = (0 0 0) to (3.08211 3.08211 3.08211) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.19345e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.082114 0 3.082114 0 3.082114 -6.4169339 70444.49 70444.49 70444.49 70444.49 -1.404935e-11 1.1391365e-12 7.5942433e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.20846692578857 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 = 3.05632 3.05632 3.05632 Created orthogonal box = (0 0 0) to (3.05632 3.05632 3.05632) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.056321 0 3.056321 0 3.056321 -6.3806098 90012.527 90012.527 90012.527 90012.527 -1.0513988e-11 1.5965685e-11 6.2305113e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.19030488538254 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 = 3.0282 3.0282 3.0282 Created orthogonal box = (0 0 0) to (3.0282 3.0282 3.0282) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.028196 0 3.028196 0 3.028196 -6.3304818 116785.83 116785.83 116785.83 116785.83 -8.0071628e-13 2.0017907e-12 8.807879e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.16524089454122 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 = 2.99727 2.99727 2.99727 Created orthogonal box = (0 0 0) to (2.99727 2.99727 2.99727) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.38419e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.997274 0 2.997274 0 2.997274 -6.2597686 153935.25 153935.25 153935.25 153935.25 2.5598408e-11 3.7158979e-12 -9.9090611e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.12988432459594 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 = 2.96294 2.96294 2.96294 Created orthogonal box = (0 0 0) to (2.96294 2.96294 2.96294) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.962936 0 2.962936 0 2.962936 -6.156908 209448.99 209448.99 209448.99 209448.99 -2.9490551e-11 -8.5479857e-12 2.0515166e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.07845399391039 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 = 2.92433 2.92433 2.92433 Created orthogonal box = (0 0 0) to (2.92433 2.92433 2.92433) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.924334 0 2.924334 0 2.924334 -6.0011823 291456.48 291456.48 291456.48 291456.48 4.4454905e-13 5.5568631e-11 3.2007531e-11 Loop time of 0 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.00059114040287 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 = 2.88026 2.88026 2.88026 Created orthogonal box = (0 0 0) to (2.88026 2.88026 2.88026) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.40803e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.880256 0 2.880256 0 2.880256 -5.7594404 408860.5 408860.5 408860.5 408860.5 -2.8019886e-11 1.9928564e-11 1.6722546e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.87972018453452 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 = 2.82889 2.82889 2.82889 Created orthogonal box = (0 0 0) to (2.82889 2.82889 2.82889) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.38419e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.828887 0 2.828887 0 2.828887 -5.3751159 579724.09 579724.09 579724.09 579724.09 -3.6201934e-11 -8.4796009e-11 -1.1568045e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.68755797198301 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 = 2.76733 2.76733 2.76733 Created orthogonal box = (0 0 0) to (2.76733 2.76733 2.76733) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.363 | 4.363 | 4.363 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.767329 0 2.767329 0 2.767329 -4.7385114 845692.11 845692.11 845692.11 845692.11 5.63768e-11 1.4721246e-10 7.1343947e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.36925570736731 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 = 2.69051 2.69051 2.69051 Created orthogonal box = (0 0 0) to (2.69051 2.69051 2.69051) 1 by 1 by 1 MPI processor grid Created 2 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.399 | 4.399 | 4.399 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.690512 0 2.690512 0 2.690512 -3.6074647 1287238.3 1287238.3 1287238.3 1287238.3 -6.9068683e-11 -1.9950004e-10 -1.1758801e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.80373237063492 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 = 2.58829 2.58829 2.58829 Created orthogonal box = (0 0 0) to (2.58829 2.58829 2.58829) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.28882e-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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.399 | 4.399 | 4.399 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.58829 0 2.58829 0 2.58829 -1.4780239 1893033.3 1893033.3 1893033.3 1893033.3 2.0837478e-12 -5.6100903e-12 5.1292254e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 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: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.73901196701545 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