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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -41.3933 0) to (17.9223 41.3933 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97408 5.17371 6.33647 Created 396 atoms create_atoms CPU = 0.000338078 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97408 5.17371 6.33647 Created 396 atoms create_atoms CPU = 0.000191927 secs 396 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 761 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2975.3107 0 -2975.3107 19734.041 652 0 -3071.4204 0 -3071.4204 -64124.899 Loop time of 3.0167 on 1 procs for 652 steps with 761 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2975.31067199 -3071.41754518 -3071.42041812 Force two-norm initial, final = 63.3619 0.168507 Force max component initial, final = 11.4488 0.0491369 Final line search alpha, max atom move = 1 0.0491369 Iterations, force evaluations = 652 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9224 | 2.9224 | 2.9224 | 0.0 | 96.87 Neigh | 0.032931 | 0.032931 | 0.032931 | 0.0 | 1.09 Comm | 0.038309 | 0.038309 | 0.038309 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02306 | | | 0.76 Nlocal: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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: 103258 ave 103258 max 103258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103258 Ave neighs/atom = 135.687 Neighbor list builds = 11 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 : 652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 652 0 -3071.4204 0 -3071.4204 -64124.899 9401.5756 679 0 -3077.8382 0 -3077.8382 -15212.846 9071.9876 Loop time of 0.0843449 on 1 procs for 27 steps with 761 atoms 106.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3071.42041812 -3077.83744417 -3077.83822855 Force two-norm initial, final = 479.463 4.51316 Force max component initial, final = 393.859 3.35493 Final line search alpha, max atom move = 0.000629836 0.00211305 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080328 | 0.080328 | 0.080328 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003146 | | | 3.73 Nlocal: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4665 ave 4665 max 4665 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: 103268 ave 103268 max 103268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103268 Ave neighs/atom = 135.7 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3077.8382 0 -3077.8382 -15212.846 Loop time of 1.90735e-06 on 1 procs for 0 steps with 761 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: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 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: 107282 ave 107282 max 107282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107282 Ave neighs/atom = 140.975 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) = 5.107 | 5.107 | 5.107 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 -3077.8382 -3077.8382 17.456491 82.786663 6.2774769 -15212.846 -15212.846 577.10536 -46519.446 303.80365 2.2419457 2676.5799 Loop time of 1.19209e-06 on 1 procs for 0 steps with 761 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: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53641 ave 53641 max 53641 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107282 ave 107282 max 107282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107282 Ave neighs/atom = 140.975 Neighbor list builds = 0 Dangerous builds = 0 761 -3077.83822855441 eV 2.24194572543273 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03