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 -43.246208 0.0000000) to (24.965872 43.246208 7.0148043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5699662 6.0690748 7.0148043 Created 457 atoms create_atoms CPU = 0.001 seconds 457 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5699662 6.0690748 7.0148043 Created 457 atoms create_atoms CPU = 0.001 seconds 457 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 = 8 25 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 21 atoms, new total = 893 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 = 8 25 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2961.8238 0 -2961.8238 -813.24286 69 0 -2980.1033 0 -2980.1033 -10733.277 Loop time of 2.35964 on 1 procs for 69 steps with 893 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 = -2961.82380738943 -2980.10071047026 -2980.10333989899 Force two-norm initial, final = 17.105766 0.14124140 Force max component initial, final = 4.1291008 0.025702206 Final line search alpha, max atom move = 1.0000000 0.025702206 Iterations, force evaluations = 69 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3483 | 2.3483 | 2.3483 | 0.0 | 99.52 Neigh | 0.0053221 | 0.0053221 | 0.0053221 | 0.0 | 0.23 Comm | 0.0030493 | 0.0030493 | 0.0030493 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003006 | | | 0.13 Nlocal: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3940.00 ave 3940 max 3940 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: 69792.0 ave 69792 max 69792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69792 Ave neighs/atom = 78.154535 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2980.1033 0 -2980.1033 -10733.277 15147.478 75 0 -2980.5612 0 -2980.5612 -2778.9986 14985.551 Loop time of 0.164907 on 1 procs for 6 steps with 893 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 = -2980.10333989898 -2980.55866718059 -2980.56122669766 Force two-norm initial, final = 119.90336 0.46501731 Force max component initial, final = 84.952129 0.30004055 Final line search alpha, max atom move = 0.00014715406 4.4152184e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16385 | 0.16385 | 0.16385 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001981 | 0.0001981 | 0.0001981 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008559 | | | 0.52 Nlocal: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3967.00 ave 3967 max 3967 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: 69702.0 ave 69702 max 69702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69702 Ave neighs/atom = 78.053751 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 = 8 25 2 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) = 4.720 | 4.720 | 4.720 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2980.5612 0 -2980.5612 -2778.9986 Loop time of 2.2999e-06 on 1 procs for 0 steps with 893 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: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3970.00 ave 3970 max 3970 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: 72896.0 ave 72896 max 72896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72896 Ave neighs/atom = 81.630459 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) = 4.720 | 4.720 | 4.720 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 -2980.5612 -2980.5612 24.830535 86.492416 6.9776408 -2778.9986 -2778.9986 -30.741937 -8338.1628 31.908813 2.5739658 811.77198 Loop time of 2.40002e-06 on 1 procs for 0 steps with 893 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: 893.000 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3970.00 ave 3970 max 3970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36448.0 ave 36448 max 36448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72896.0 ave 72896 max 72896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72896 Ave neighs/atom = 81.630459 Neighbor list builds = 0 Dangerous builds = 0 893 -2980.56122669767 eV 2.57396579922988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02