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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -43.571 0) to (53.3589 43.571 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11661 5.37132 5.88802 Created 1756 atoms create_atoms CPU = 0.000734091 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11661 5.37132 5.88802 Created 1756 atoms create_atoms CPU = 0.000570059 secs 1756 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 = 14 23 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 3462 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 = 14 23 3 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) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13445.619 0 -13445.619 231110.86 1336 0 -14699.352 0 -14699.352 -15371.614 Loop time of 28.6227 on 1 procs for 1336 steps with 3462 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13445.6189911 -14699.3404871 -14699.352242 Force two-norm initial, final = 2323.87 0.478057 Force max component initial, final = 329.625 0.100041 Final line search alpha, max atom move = 0.463894 0.0464082 Iterations, force evaluations = 1336 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.235 | 27.235 | 27.235 | 0.0 | 95.15 Neigh | 1.0442 | 1.0442 | 1.0442 | 0.0 | 3.65 Comm | 0.17152 | 0.17152 | 0.17152 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1722 | | | 0.60 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10863 ave 10863 max 10863 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: 557278 ave 557278 max 557278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557278 Ave neighs/atom = 160.97 Neighbor list builds = 66 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 : 1336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1336 0 -14699.352 0 -14699.352 -15371.614 41067.253 1359 0 -14718.191 0 -14718.191 21571.048 40262.195 Loop time of 0.293252 on 1 procs for 23 steps with 3462 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14699.352242 -14718.1909866 -14718.1911453 Force two-norm initial, final = 1813.17 2.68177 Force max component initial, final = 1748.72 1.06838 Final line search alpha, max atom move = 0.000238344 0.000254642 Iterations, force evaluations = 23 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28406 | 0.28406 | 0.28406 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007575 | | | 2.58 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10863 ave 10863 max 10863 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: 557290 ave 557290 max 557290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557290 Ave neighs/atom = 160.973 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 = 14 23 3 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) = 7.135 | 7.135 | 7.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14718.191 0 -14718.191 21571.048 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3462 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: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11065 ave 11065 max 11065 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: 576878 ave 576878 max 576878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576878 Ave neighs/atom = 166.631 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) = 7.135 | 7.135 | 7.135 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 -14718.191 -14718.191 53.468856 87.142009 8.6410991 21571.048 21571.048 21.78305 64649.766 41.59554 2.2977398 4674.5073 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3462 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11065 ave 11065 max 11065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288439 ave 288439 max 288439 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576878 ave 576878 max 576878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576878 Ave neighs/atom = 166.631 Neighbor list builds = 0 Dangerous builds = 0 3462 -14718.1911453403 eV 2.29773979031348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29