LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -55.0589 0) to (38.93 55.0589 5.1564) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.14684 5.31235 5.1564 Created 916 atoms create_atoms CPU = 0.00173497 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.14684 5.31235 5.1564 Created 916 atoms create_atoms CPU = 0.00146079 secs 916 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 26 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.387 | 6.387 | 6.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6946.1712 0 -6946.1712 5710.8761 208 0 -7035.2896 0 -7035.2896 -11991.23 Loop time of 4.17004 on 1 procs for 208 steps with 1808 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 = -6946.17119639 -7035.2832377 -7035.28958661 Force two-norm initial, final = 65.3202 0.335628 Force max component initial, final = 11.3169 0.0423245 Final line search alpha, max atom move = 1 0.0423245 Iterations, force evaluations = 208 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0269 | 4.0269 | 4.0269 | 0.0 | 96.57 Neigh | 0.080971 | 0.080971 | 0.080971 | 0.0 | 1.94 Comm | 0.038344 | 0.038344 | 0.038344 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02386 | | | 0.57 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11735 ave 11735 max 11735 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: 401520 ave 401520 max 401520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401520 Ave neighs/atom = 222.08 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.388 | 6.388 | 6.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208 0 -7035.2896 0 -7035.2896 -11991.23 22104.889 213 0 -7035.7522 0 -7035.7522 -2640.1564 21978.159 Loop time of 0.0945899 on 1 procs for 5 steps with 1808 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 = -7035.28958661 -7035.7520005 -7035.7522449 Force two-norm initial, final = 216.246 0.406391 Force max component initial, final = 183.027 0.0402744 Final line search alpha, max atom move = 0.000248471 1.0007e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091175 | 0.091175 | 0.091175 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002643 | | | 2.79 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11701 ave 11701 max 11701 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: 401460 ave 401460 max 401460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401460 Ave neighs/atom = 222.046 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.525 | 6.525 | 6.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7035.7522 0 -7035.7522 -2640.1564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 atoms 314.6% 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11730 ave 11730 max 11730 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: 402080 ave 402080 max 402080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402080 Ave neighs/atom = 222.389 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) = 6.525 | 6.525 | 6.525 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 -7035.7522 -7035.7522 38.854989 110.11786 5.1367302 -2640.1564 -2640.1564 -2.6409186 -7917.842 0.013796228 2.417885 898.27222 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 atoms 157.3% 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11730 ave 11730 max 11730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201040 ave 201040 max 201040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402080 ave 402080 max 402080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402080 Ave neighs/atom = 222.389 Neighbor list builds = 0 Dangerous builds = 0 1808 -7035.75224490056 eV 2.41788497113309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04