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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -65.004358 0.0000000) to (45.962469 65.004358 5.1069410) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2418168 6.0185877 5.1069410 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2418168 6.0185877 5.1069410 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 49 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 49 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.832 | 6.832 | 6.832 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10866.298 0 -10866.298 8517.3924 44 0 -10953.552 0 -10953.552 -1514.4335 Loop time of 6.6083 on 1 procs for 44 steps with 2584 atoms 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10866.2980016228 -10953.5416777694 -10953.5522397617 Force two-norm initial, final = 75.688665 0.42715414 Force max component initial, final = 14.158867 0.072097624 Final line search alpha, max atom move = 1.0000000 0.072097624 Iterations, force evaluations = 44 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5588 | 6.5588 | 6.5588 | 0.0 | 99.25 Neigh | 0.040772 | 0.040772 | 0.040772 | 0.0 | 0.62 Comm | 0.0045082 | 0.0045082 | 0.0045082 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00425 | | | 0.06 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8584.00 ave 8584 max 8584 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: 139416.0 ave 139416 max 139416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139416 Ave neighs/atom = 53.953560 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) = 6.832 | 6.832 | 6.832 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -10953.552 0 -10953.552 -1514.4335 30516.637 45 0 -10953.558 0 -10953.558 -731.12402 30501.978 Loop time of 0.313541 on 1 procs for 1 steps with 2584 atoms 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10953.5522397617 -10953.5522397617 -10953.5579376171 Force two-norm initial, final = 24.881267 8.8445698 Force max component initial, final = 24.841820 8.8185859 Final line search alpha, max atom move = 4.0254699e-05 0.00035498952 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31285 | 0.31285 | 0.31285 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001611 | 0.0001611 | 0.0001611 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005311 | | | 0.17 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8620.00 ave 8620 max 8620 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: 139440.0 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 53.962848 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 49 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 6.970 | 6.970 | 6.970 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10953.558 0 -10953.558 -731.12402 Loop time of 2.1e-06 on 1 procs for 0 steps with 2584 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: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8620.00 ave 8620 max 8620 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: 139440.0 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 53.962848 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) = 6.970 | 6.970 | 6.970 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 -10953.558 -10953.558 45.961344 130.00872 5.1046128 -731.12402 -731.12402 463.20227 -2628.9797 -27.594661 2.350939 638.36485 Loop time of 2.1e-06 on 1 procs for 0 steps with 2584 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: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8620.00 ave 8620 max 8620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69720.0 ave 69720 max 69720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139440.0 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 53.962848 Neighbor list builds = 0 Dangerous builds = 0 2584 -10953.5579376171 eV 2.35093902194483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07