LAMMPS (24 Dec 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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -40.363220 0.0000000) to (6.1787847 40.363220 8.7381211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1787847 5.0449566 5.8254141 Created 198 atoms create_atoms CPU = 0.000 seconds 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1787847 5.0449566 5.8254141 Created 198 atoms create_atoms CPU = 0.000 seconds 198 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 29 4 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 372 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1551.9731 0 -1551.9731 -38168.759 50 0 -1572.0845 0 -1572.0845 -24729.899 Loop time of 0.508108 on 1 procs for 50 steps with 372 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 = -1551.97311651229 -1572.08393000398 -1572.08453615146 Force two-norm initial, final = 18.980389 0.98620524 Force max component initial, final = 3.2380598 0.15037147 Final line search alpha, max atom move = 0.78070753 0.11739614 Iterations, force evaluations = 50 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50557 | 0.50557 | 0.50557 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001177 | | | 0.23 Nlocal: 372.000 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19680.0 ave 19680 max 19680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19680 Ave neighs/atom = 52.903226 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1572.0845 0 -1572.0845 -24729.899 4358.4987 63 0 -1572.545 0 -1572.545 -5477.7505 4341.4484 Loop time of 0.0899932 on 1 procs for 13 steps with 372 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 = -1572.08453615146 -1572.54500160336 -1572.54501855396 Force two-norm initial, final = 110.77265 0.55376970 Force max component initial, final = 108.57720 0.34021528 Final line search alpha, max atom move = 0.0021791074 0.00074136564 Iterations, force evaluations = 13 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088913 | 0.088913 | 0.088913 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008634 | | | 0.96 Nlocal: 372.000 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170.00 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20820.0 ave 20820 max 20820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20820 Ave neighs/atom = 55.967742 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1572.545 0 -1572.545 -5477.7505 Loop time of 1.60001e-06 on 1 procs for 0 steps with 372 atoms 187.5% 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 | | 1.6e-06 | | |100.00 Nlocal: 372.000 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182.00 ave 2182 max 2182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21360.0 ave 21360 max 21360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21360 Ave neighs/atom = 57.419355 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) = 4.569 | 4.569 | 4.569 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 -1572.545 -1572.545 6.2100723 80.72644 8.6600857 -5477.7505 -5477.7505 46.252223 -16603.936 124.43245 2.4708183 13.854244 Loop time of 1.7999e-06 on 1 procs for 0 steps with 372 atoms 111.1% 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 | | 1.8e-06 | | |100.00 Nlocal: 372.000 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2182.00 ave 2182 max 2182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10680.0 ave 10680 max 10680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21360.0 ave 21360 max 21360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21360 Ave neighs/atom = 57.419355 Neighbor list builds = 0 Dangerous builds = 0 372 -1572.54501855396 eV 2.47081834248814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00