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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -53.733361 0.0000000) to (32.902349 53.733361 9.9204314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9822452 6.1056035 6.6136210 Created 1071 atoms create_atoms CPU = 0.001 seconds 1071 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9822452 6.1056035 6.6136210 Created 1071 atoms create_atoms CPU = 0.001 seconds 1071 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 2109 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7021.7374 0 -7021.7374 4448.9667 104 0 -7057.6831 0 -7057.6831 1063.4841 Loop time of 8.12717 on 1 procs for 104 steps with 2109 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 = -7021.73737989718 -7057.67859918833 -7057.68307784509 Force two-norm initial, final = 32.473653 0.17290622 Force max component initial, final = 4.1091531 0.017093433 Final line search alpha, max atom move = 1.0000000 0.017093433 Iterations, force evaluations = 104 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1054 | 8.1054 | 8.1054 | 0.0 | 99.73 Neigh | 0.006238 | 0.006238 | 0.006238 | 0.0 | 0.08 Comm | 0.0071515 | 0.0071515 | 0.0071515 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008385 | | | 0.10 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096.00 ave 6096 max 6096 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: 167892.0 ave 167892 max 167892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167892 Ave neighs/atom = 79.607397 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -7057.6831 0 -7057.6831 1063.4841 35077.729 105 0 -7057.6836 0 -7057.6836 1236.3438 35069.899 Loop time of 0.131058 on 1 procs for 1 steps with 2109 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 = -7057.68307784508 -7057.68307784508 -7057.68356475746 Force two-norm initial, final = 5.8937726 1.1432284 Force max component initial, final = 5.1773508 0.98673624 Final line search alpha, max atom move = 0.00019314897 0.00019058709 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13057 | 0.13057 | 0.13057 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001096 | 0.0001096 | 0.0001096 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003766 | | | 0.29 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092.00 ave 6092 max 6092 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: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 79.672831 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.252 | 5.252 | 5.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7057.6836 0 -7057.6836 1236.3438 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2109 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092.00 ave 6092 max 6092 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: 168082.0 ave 168082 max 168082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168082 Ave neighs/atom = 79.697487 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) = 5.252 | 5.252 | 5.252 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 -7057.6836 -7057.6836 32.899764 107.46672 9.9189963 1236.3438 1236.3438 45.075734 3689.1161 -25.16035 2.58025 877.71268 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2109 atoms 166.7% 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: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092.00 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84041.0 ave 84041 max 84041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168082.0 ave 168082 max 168082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168082 Ave neighs/atom = 79.697487 Neighbor list builds = 0 Dangerous builds = 0 2109 -7057.68356475746 eV 2.58024997345876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08