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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -30.446 0) to (30.4431 30.446 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04112 4.04112 2.86385 Created 227 atoms create_atoms CPU = 0.000323057 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04112 4.04112 2.86385 Created 227 atoms create_atoms CPU = 0.000147104 secs 227 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 11 1 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 442 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1791.985 0 -1791.985 6416.9969 90 0 -1837.2321 0 -1837.2321 -30296.288 Loop time of 1.70454 on 1 procs for 90 steps with 442 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1791.9849528 -1837.23031101 -1837.23209621 Force two-norm initial, final = 56.2574 0.186026 Force max component initial, final = 25.7048 0.0461151 Final line search alpha, max atom move = 1 0.0461151 Iterations, force evaluations = 90 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6793 | 1.6793 | 1.6793 | 0.0 | 98.52 Neigh | 0.0057421 | 0.0057421 | 0.0057421 | 0.0 | 0.34 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003828 | | | 0.22 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10047 ave 10047 max 10047 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: 262888 ave 262888 max 262888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262888 Ave neighs/atom = 594.769 Neighbor list builds = 1 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -1837.2321 0 -1837.2321 -30296.288 5308.8373 137 0 -1840.6574 0 -1840.6574 7486.0201 5183.9294 Loop time of 0.646558 on 1 procs for 47 steps with 442 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1837.23209621 -1840.65677272 -1840.65743569 Force two-norm initial, final = 164.826 3.14543 Force max component initial, final = 164.122 2.33339 Final line search alpha, max atom move = 0.000501846 0.001171 Iterations, force evaluations = 47 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62805 | 0.62805 | 0.62805 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045478 | 0.0045478 | 0.0045478 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01396 | | | 2.16 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 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: 262832 ave 262832 max 262832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262832 Ave neighs/atom = 594.643 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.485 | 5.485 | 5.485 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1840.6574 0 -1840.6574 7486.0201 Loop time of 2.14577e-06 on 1 procs for 0 steps with 442 atoms 139.8% 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: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9943 ave 9943 max 9943 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: 268222 ave 268222 max 268222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268222 Ave neighs/atom = 606.837 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) = 5.485 | 5.485 | 5.485 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 -1840.6574 -1840.6574 30.951602 60.891982 2.7505265 7486.0201 7486.0201 482.30275 21283.123 692.63452 2.3340131 235.67638 Loop time of 2.14577e-06 on 1 procs for 0 steps with 442 atoms 186.4% 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: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9943 ave 9943 max 9943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134111 ave 134111 max 134111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268222 ave 268222 max 268222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268222 Ave neighs/atom = 606.837 Neighbor list builds = 0 Dangerous builds = 0 442 -1840.65743569426 eV 2.33401307273989 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02