LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -33.4317 0) to (16.7144 33.4317 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93281 3.93281 2.8665 Created 138 atoms create_atoms CPU = 0.00016284 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93281 3.93281 2.8665 Created 138 atoms create_atoms CPU = 5.29289e-05 secs 138 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 5 18 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 268 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1131.3743 0 -1131.3743 15871.092 69 0 -1139.8438 0 -1139.8438 -17169.263 Loop time of 0.109282 on 1 procs for 69 steps with 268 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1131.37430301 -1139.84282852 -1139.84376212 Force two-norm initial, final = 41.1055 0.121432 Force max component initial, final = 13.7565 0.0291213 Final line search alpha, max atom move = 1 0.0291213 Iterations, force evaluations = 69 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10468 | 0.10468 | 0.10468 | 0.0 | 95.79 Neigh | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.83 Comm | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001028 | | | 0.94 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 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: 44384 ave 44384 max 44384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44384 Ave neighs/atom = 165.612 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1139.8438 0 -1139.8438 -17169.263 3203.5536 74 0 -1139.9772 0 -1139.9772 -2942.7273 3176.9607 Loop time of 0.00819516 on 1 procs for 5 steps with 268 atoms 122.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1139.84376212 -1139.97633021 -1139.97717126 Force two-norm initial, final = 45.8676 1.51519 Force max component initial, final = 32.5713 1.47212 Final line search alpha, max atom move = 0.00032437 0.000477513 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0076191 | 0.0076191 | 0.0076191 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000422 | | | 5.15 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 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: 44272 ave 44272 max 44272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44272 Ave neighs/atom = 165.194 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1139.9772 0 -1139.9772 -2942.7273 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 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: 44348 ave 44348 max 44348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44348 Ave neighs/atom = 165.478 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1139.9772 -1139.9772 16.650791 66.863428 2.8535687 -2942.7273 -2942.7273 739.58223 -9414.0573 -153.70684 2.3824146 160.86554 Loop time of 1.19209e-06 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22174 ave 22174 max 22174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44348 ave 44348 max 44348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44348 Ave neighs/atom = 165.478 Neighbor list builds = 0 Dangerous builds = 0 268 -1139.97717125881 eV 2.38241460166919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00