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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -43.744246 0.0000000) to (53.571108 43.744246 8.8671528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1369555 5.3926799 5.9114352 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1369555 5.3926799 5.9114352 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 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 = 18 30 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 71 atoms, new total = 3443 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 = 18 30 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) = 5.682 | 5.682 | 5.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12086.24 0 -12086.24 -3967.4488 38 0 -12140.58 0 -12140.58 -17226.702 Loop time of 1.71589 on 1 procs for 38 steps with 3443 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 = -12086.2399165931 -12140.570560436 -12140.5800405016 Force two-norm initial, final = 20.844942 0.76107423 Force max component initial, final = 3.2496363 0.19353403 Final line search alpha, max atom move = 0.90575708 0.17529482 Iterations, force evaluations = 38 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7077 | 1.7077 | 1.7077 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033866 | 0.0033866 | 0.0033866 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004775 | | | 0.28 Nlocal: 3443.00 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084.00 ave 8084 max 8084 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: 263912.0 ave 263912 max 263912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263912 Ave neighs/atom = 76.651757 Neighbor list builds = 0 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.682 | 5.682 | 5.682 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -12140.58 0 -12140.58 -17226.702 41559.063 44 0 -12142.575 0 -12142.575 -3816.397 41140.786 Loop time of 0.239157 on 1 procs for 6 steps with 3443 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12140.5800405016 -12142.5684412226 -12142.5754351127 Force two-norm initial, final = 556.18658 6.4887552 Force max component initial, final = 403.48208 5.6912305 Final line search alpha, max atom move = 3.4700716e-05 0.00019748977 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23681 | 0.23681 | 0.23681 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003916 | 0.0003916 | 0.0003916 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001958 | | | 0.82 Nlocal: 3443.00 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083.00 ave 8083 max 8083 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: 265450.0 ave 265450 max 265450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265450 Ave neighs/atom = 77.098461 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 = 18 30 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) = 5.820 | 5.820 | 5.820 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12142.575 0 -12142.575 -3816.397 Loop time of 2.10013e-06 on 1 procs for 0 steps with 3443 atoms 190.5% 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: 3443.00 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084.00 ave 8084 max 8084 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: 265550.0 ave 265550 max 265550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265550 Ave neighs/atom = 77.127505 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) = 5.820 | 5.820 | 5.820 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 -12142.575 -12142.575 53.28259 87.488492 8.8254393 -3816.397 -3816.397 -112.41466 -11557.372 220.59521 2.3361839 1709.1387 Loop time of 2.30013e-06 on 1 procs for 0 steps with 3443 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3443.00 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084.00 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132775.0 ave 132775 max 132775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265550.0 ave 265550 max 265550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265550 Ave neighs/atom = 77.127505 Neighbor list builds = 0 Dangerous builds = 0 3443 -12142.5754351127 eV 2.33618388691718 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02