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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -42.193800 0.0000000) to (34.448766 42.193800 6.9834956) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2471081 4.0457075 4.6556638 Created 878 atoms create_atoms CPU = 0.001 seconds 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2471081 4.0457075 4.6556638 Created 878 atoms create_atoms CPU = 0.001 seconds 878 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 29 3 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1736 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7330.6392 0 -7330.6392 9925.3708 49 0 -7411.853 0 -7411.853 -8230.3275 Loop time of 1.99858 on 1 procs for 49 steps with 1736 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 = -7330.63917921803 -7411.84732135415 -7411.85297110449 Force two-norm initial, final = 125.77616 0.22326610 Force max component initial, final = 33.375363 0.032060897 Final line search alpha, max atom move = 1.0000000 0.032060897 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9876 | 1.9876 | 1.9876 | 0.0 | 99.45 Neigh | 0.0048804 | 0.0048804 | 0.0048804 | 0.0 | 0.24 Comm | 0.0029065 | 0.0029065 | 0.0029065 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003232 | | | 0.16 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356.00 ave 5356 max 5356 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: 112080.0 ave 112080 max 112080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112080 Ave neighs/atom = 64.562212 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -7411.853 0 -7411.853 -8230.3275 20301.362 53 0 -7412.1477 0 -7412.1477 -157.73496 20201.093 Loop time of 0.129394 on 1 procs for 4 steps with 1736 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 = -7411.85297110449 -7412.14721067948 -7412.14765698694 Force two-norm initial, final = 167.64123 0.28880091 Force max component initial, final = 120.36897 0.050451896 Final line search alpha, max atom move = 0.00030428536 1.5351773e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1285 | 0.1285 | 0.1285 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001776 | 0.0001776 | 0.0001776 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007209 | | | 0.56 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 111988.0 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 64.509217 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.200 | 5.200 | 5.200 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7412.1477 0 -7412.1477 -157.73496 Loop time of 2.1e-06 on 1 procs for 0 steps with 1736 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: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 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: 112128.0 ave 112128 max 112128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112128 Ave neighs/atom = 64.589862 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) = 5.200 | 5.200 | 5.200 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 -7412.1477 -7412.1477 34.353729 84.387601 6.9682277 -157.73496 -157.73496 -1.4957366 -467.7165 -3.9926612 2.2547342 1125.5445 Loop time of 2.4e-06 on 1 procs for 0 steps with 1736 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1736.00 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064.0 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112128.0 ave 112128 max 112128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112128 Ave neighs/atom = 64.589862 Neighbor list builds = 0 Dangerous builds = 0 1736 -7412.14765698694 eV 2.25473420311529 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02