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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -63.388573 0.0000000) to (44.820000 63.388573 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 40 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.723 | 5.723 | 5.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11376.247 0 -11376.247 11815.165 70 0 -11457.288 0 -11457.288 -260.68069 Loop time of 6.81045 on 1 procs for 70 steps with 2582 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 = -11376.2466411372 -11457.2779396414 -11457.2878059831 Force two-norm initial, final = 92.023167 0.36610414 Force max component initial, final = 19.301689 0.051509784 Final line search alpha, max atom move = 1.0000000 0.051509784 Iterations, force evaluations = 70 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7792 | 6.7792 | 6.7792 | 0.0 | 99.54 Neigh | 0.015183 | 0.015183 | 0.015183 | 0.0 | 0.22 Comm | 0.0090903 | 0.0090903 | 0.0090903 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007023 | | | 0.10 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10242.0 ave 10242 max 10242 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: 225476.0 ave 225476 max 225476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225476 Ave neighs/atom = 87.326104 Neighbor list builds = 2 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.723 | 5.723 | 5.723 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -11457.288 0 -11457.288 -260.68069 28297.115 71 0 -11457.288 0 -11457.288 -398.19903 28299.2 Loop time of 0.144188 on 1 procs for 1 steps with 2582 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 = -11457.2878059832 -11457.2878059832 -11457.2880615289 Force two-norm initial, final = 5.0994384 1.6036690 Force max component initial, final = 4.9399063 1.5023814 Final line search alpha, max atom move = 0.00020243299 0.00030413156 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14358 | 0.14358 | 0.14358 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001621 | 0.0001621 | 0.0001621 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004421 | | | 0.31 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263.0 ave 10263 max 10263 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: 225056.0 ave 225056 max 225056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225056 Ave neighs/atom = 87.163439 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.861 | 5.861 | 5.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11457.288 0 -11457.288 -398.19903 Loop time of 2.39999e-06 on 1 procs for 0 steps with 2582 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: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263.0 ave 10263 max 10263 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: 225056.0 ave 225056 max 225056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225056 Ave neighs/atom = 87.163439 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) = 5.861 | 5.861 | 5.861 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 -11457.288 -11457.288 44.818927 126.77715 4.9804862 -398.19903 -398.19903 -85.056204 -1085.5228 -24.018053 2.343833 1263.8395 Loop time of 2.90002e-06 on 1 procs for 0 steps with 2582 atoms 137.9% 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 | | 2.9e-06 | | |100.00 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263.0 ave 10263 max 10263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112528.0 ave 112528 max 112528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225056.0 ave 225056 max 225056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225056 Ave neighs/atom = 87.163439 Neighbor list builds = 0 Dangerous builds = 0 2582 -11457.2880615289 eV 2.34383301599725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07