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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -59.765799 0.0000000) to (29.881316 59.765799 3.1674131) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3646866 4.3646866 3.1674131 Created 357 atoms create_atoms CPU = 0.000 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3646866 4.3646866 3.1674131 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 31 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 710 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4775.3662 0 -4775.3662 10828.463 36 0 -4816.9402 0 -4816.9402 -39.425267 Loop time of 6.13927 on 1 procs for 36 steps with 710 atoms 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4775.36623759497 -4816.93673558599 -4816.94022440146 Force two-norm initial, final = 47.920573 0.20572754 Force max component initial, final = 12.415196 0.037359076 Final line search alpha, max atom move = 1.0000000 0.037359076 Iterations, force evaluations = 36 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1322 | 6.1322 | 6.1322 | 0.0 | 99.89 Neigh | 0.0028255 | 0.0028255 | 0.0028255 | 0.0 | 0.05 Comm | 0.0027547 | 0.0027547 | 0.0027547 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001444 | | | 0.02 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6664.00 ave 6664 max 6664 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: 95762.0 ave 95762 max 95762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95762 Ave neighs/atom = 134.87606 Neighbor list builds = 1 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -4816.9402 0 -4816.9402 -39.425267 11313.244 38 0 -4816.9462 0 -4816.9462 1197.9095 11307.41 Loop time of 0.402408 on 1 procs for 2 steps with 710 atoms 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4816.94022440146 -4816.94551771584 -4816.94619688944 Force two-norm initial, final = 18.599163 0.21162020 Force max component initial, final = 18.398474 0.037516063 Final line search alpha, max atom move = 0.00019564058 7.3396644e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40168 | 0.40168 | 0.40168 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001876 | 0.0001876 | 0.0001876 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005446 | | | 0.14 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670.00 ave 6670 max 6670 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: 95778.0 ave 95778 max 95778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95778 Ave neighs/atom = 134.89859 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.696 | 4.696 | 4.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4816.9462 0 -4816.9462 1197.9095 Loop time of 2.0999e-06 on 1 procs for 0 steps with 710 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670.00 ave 6670 max 6670 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: 95788.0 ave 95788 max 95788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95788 Ave neighs/atom = 134.91268 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) = 4.696 | 4.696 | 4.696 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 -4816.9462 -4816.9462 29.885939 119.5316 3.16529 1197.9095 1197.9095 -3.7724435 3601.5207 -4.0197657 2.4235776 299.15732 Loop time of 2.10002e-06 on 1 procs for 0 steps with 710 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670.00 ave 6670 max 6670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47894.0 ave 47894 max 47894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95788.0 ave 95788 max 95788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95788 Ave neighs/atom = 134.91268 Neighbor list builds = 0 Dangerous builds = 0 710 -4816.94619688944 eV 2.42357763515248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06