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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -79.8352 0) to (48.8864 79.8352 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65353 5.70223 6.58436 Created 2358 atoms create_atoms CPU = 0.000607967 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65353 5.70223 6.58436 Created 2358 atoms create_atoms CPU = 0.000521898 secs 2358 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 43 3 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 43 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15622.936 0 -15622.936 -262.22457 28 0 -15656.521 0 -15656.521 -3457.5722 Loop time of 0.509835 on 1 procs for 28 steps with 4668 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15622.9355984 -15656.5097594 -15656.5211868 Force two-norm initial, final = 33.6277 0.295347 Force max component initial, final = 6.55114 0.0482348 Final line search alpha, max atom move = 1 0.0482348 Iterations, force evaluations = 28 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5009 | 0.5009 | 0.5009 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039802 | 0.0039802 | 0.0039802 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004953 | | | 0.97 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12539 ave 12539 max 12539 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: 616176 ave 616176 max 616176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616176 Ave neighs/atom = 132 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -15656.521 0 -15656.521 -3457.5722 77093.465 31 0 -15656.762 0 -15656.762 -824.38592 76841.317 Loop time of 0.0661662 on 1 procs for 3 steps with 4668 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15656.5211868 -15656.7611859 -15656.7619983 Force two-norm initial, final = 204.415 0.295381 Force max component initial, final = 157.216 0.039566 Final line search alpha, max atom move = 0.000181516 7.18186e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063799 | 0.063799 | 0.063799 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001922 | | | 2.90 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12521 ave 12521 max 12521 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: 563676 ave 563676 max 563676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563676 Ave neighs/atom = 120.753 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15656.762 0 -15656.762 -824.38592 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12527 ave 12527 max 12527 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: 580416 ave 580416 max 580416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580416 Ave neighs/atom = 124.339 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) = 10.55 | 10.55 | 10.55 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 -15656.762 -15656.762 48.823597 159.6704 9.8569062 -824.38592 -824.38592 -0.54609014 -2472.532 -0.079714977 2.5732913 2388.142 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12527 ave 12527 max 12527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290208 ave 290208 max 290208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580416 ave 580416 max 580416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580416 Ave neighs/atom = 124.339 Neighbor list builds = 0 Dangerous builds = 0 4668 -15656.7619983475 eV 2.57329128897949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00