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 -34.686765 0.0000000) to (17.341957 34.686765 2.8510002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2809108 3.2809108 2.8510002 Created 149 atoms create_atoms CPU = 0.000 seconds 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2809108 3.2809108 2.8510002 Created 149 atoms create_atoms CPU = 0.000 seconds 149 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 = 6 24 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 292 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 = 6 24 1 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) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1235.635 0 -1235.635 -451.41499 44 0 -1246.698 0 -1246.698 -15199.921 Loop time of 0.659685 on 1 procs for 44 steps with 292 atoms 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1235.63502904065 -1246.69674281264 -1246.6979824021 Force two-norm initial, final = 18.842061 0.094360479 Force max component initial, final = 5.9134809 0.012876795 Final line search alpha, max atom move = 1.0000000 0.012876795 Iterations, force evaluations = 44 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65692 | 0.65692 | 0.65692 | 0.0 | 99.58 Neigh | 0.0005938 | 0.0005938 | 0.0005938 | 0.0 | 0.09 Comm | 0.0013706 | 0.0013706 | 0.0013706 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000801 | | | 0.12 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2609.00 ave 2609 max 2609 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: 18862.0 ave 18862 max 18862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18862 Ave neighs/atom = 64.595890 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1246.698 0 -1246.698 -15199.921 3429.9606 53 0 -1246.884 0 -1246.884 -277.03194 3398.425 Loop time of 0.117512 on 1 procs for 9 steps with 292 atoms 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1246.6979824021 -1246.88343835203 -1246.88396300398 Force two-norm initial, final = 49.666341 1.2444823 Force max component initial, final = 42.080190 1.1424021 Final line search alpha, max atom move = 0.00060744045 0.00069394123 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11674 | 0.11674 | 0.11674 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006057 | | | 0.52 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598.00 ave 2598 max 2598 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: 18732.0 ave 18732 max 18732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18732 Ave neighs/atom = 64.150685 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 = 6 24 1 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) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.884 0 -1246.884 -277.03194 Loop time of 2e-06 on 1 procs for 0 steps with 292 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598.00 ave 2598 max 2598 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: 18812.0 ave 18812 max 18812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18812 Ave neighs/atom = 64.424658 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) = 4.560 | 4.560 | 4.560 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 -1246.884 -1246.884 17.326463 69.37353 2.8273137 -277.03194 -277.03194 538.10057 -1584.7365 215.54015 2.3468323 167.70136 Loop time of 2.1e-06 on 1 procs for 0 steps with 292 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: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598.00 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9406.00 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18812.0 ave 18812 max 18812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18812 Ave neighs/atom = 64.424658 Neighbor list builds = 0 Dangerous builds = 0 292 -1246.88396300398 eV 2.34683232812913 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00