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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -38.011944 0.0000000) to (46.550495 38.011944 8.8768310) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9246084 5.5284829 5.9178874 Created 1323 atoms create_atoms CPU = 0.001 seconds 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9246084 5.5284829 5.9178874 Created 1323 atoms create_atoms CPU = 0.001 seconds 1323 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 = 14 22 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 46 atoms, new total = 2600 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 = 14 22 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) = 5.993 | 5.993 | 5.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10765.991 0 -10765.991 -2757.4071 667 0 -10998.849 0 -10998.849 -29903.842 Loop time of 105.863 on 1 procs for 667 steps with 2600 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10765.990940185 -10998.8411465884 -10998.8490122691 Force two-norm initial, final = 45.269702 0.27589344 Force max component initial, final = 7.1382888 0.032707254 Final line search alpha, max atom move = 1.0000000 0.032707254 Iterations, force evaluations = 667 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.43 | 105.43 | 105.43 | 0.0 | 99.59 Neigh | 0.29983 | 0.29983 | 0.29983 | 0.0 | 0.28 Comm | 0.060892 | 0.060892 | 0.060892 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07008 | | | 0.07 Nlocal: 2600.00 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7733.00 ave 7733 max 7733 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: 319916.0 ave 319916 max 319916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319916 Ave neighs/atom = 123.04462 Neighbor list builds = 28 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 : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.993 | 5.993 | 5.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 667 0 -10998.849 0 -10998.849 -29903.842 31414.657 712 0 -11047.059 0 -11047.059 -29017.511 31331.836 Loop time of 4.67164 on 1 procs for 45 steps with 2600 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 = -10998.8490122691 -11047.0587534389 -11047.0589560756 Force two-norm initial, final = 1700.7148 2.6334724 Force max component initial, final = 1278.1612 1.1894801 Final line search alpha, max atom move = 0.00031773597 0.00037794060 Iterations, force evaluations = 45 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6479 | 4.6479 | 4.6479 | 0.0 | 99.49 Neigh | 0.010376 | 0.010376 | 0.010376 | 0.0 | 0.22 Comm | 0.0022503 | 0.0022503 | 0.0022503 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01113 | | | 0.24 Nlocal: 2600.00 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658.00 ave 7658 max 7658 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: 309516.0 ave 309516 max 309516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309516 Ave neighs/atom = 119.04462 Neighbor list builds = 1 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 = 13 22 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) = 6.129 | 6.129 | 6.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11047.059 0 -11047.059 -29017.511 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2600 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: 2600.00 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588.00 ave 7588 max 7588 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: 310048.0 ave 310048 max 310048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310048 Ave neighs/atom = 119.24923 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) = 6.129 | 6.129 | 6.129 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 -11047.059 -11047.059 44.653158 76.023887 9.2296152 -29017.511 -29017.511 -58.345794 -86965.755 -28.431371 2.3952254 1026.7015 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2600 atoms 148.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2600.00 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588.00 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155024.0 ave 155024 max 155024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310048.0 ave 310048 max 310048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310048 Ave neighs/atom = 119.24923 Neighbor list builds = 0 Dangerous builds = 0 2600 -11047.0589560756 eV 2.39522537480465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:51