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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -77.382771 0.0000000) to (44.674628 77.382771 7.0055407) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5913386 5.9196840 7.0055407 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5913386 5.9196840 7.0055407 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 39 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, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2906 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.210 | 6.210 | 6.210 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9711.7806 0 -9711.7806 1048.7091 79 0 -9740.1574 0 -9740.1574 -2726.7575 Loop time of 13.0102 on 1 procs for 79 steps with 2906 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9711.78061110283 -9740.14778922057 -9740.15742699194 Force two-norm initial, final = 31.296167 0.25188251 Force max component initial, final = 6.1499184 0.071152943 Final line search alpha, max atom move = 1.0000000 0.071152943 Iterations, force evaluations = 79 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.959 | 12.959 | 12.959 | 0.0 | 99.61 Neigh | 0.030444 | 0.030444 | 0.030444 | 0.0 | 0.23 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009125 | | | 0.07 Nlocal: 2906.00 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11601.0 ave 11601 max 11601 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: 387448.0 ave 387448 max 387448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387448 Ave neighs/atom = 133.32691 Neighbor list builds = 3 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.210 | 6.210 | 6.210 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -9740.1574 0 -9740.1574 -2726.7575 48436.96 82 0 -9740.2578 0 -9740.2578 -598.48507 48305.187 Loop time of 0.523685 on 1 procs for 3 steps with 2906 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 = -9740.15742699195 -9740.25738886874 -9740.25778051077 Force two-norm initial, final = 102.79940 0.26743291 Force max component initial, final = 77.347414 0.076238747 Final line search alpha, max atom move = 0.00034769039 2.6507480e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52206 | 0.52206 | 0.52206 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003669 | 0.0003669 | 0.0003669 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001257 | | | 0.24 Nlocal: 2906.00 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11602.0 ave 11602 max 11602 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: 387426.0 ave 387426 max 387426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387426 Ave neighs/atom = 133.31934 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.348 | 6.348 | 6.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9740.2578 0 -9740.2578 -598.48507 Loop time of 1.9999e-06 on 1 procs for 0 steps with 2906 atoms 150.0% 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: 2906.00 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11612.0 ave 11612 max 11612 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: 387460.0 ave 387460 max 387460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387460 Ave neighs/atom = 133.33104 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) = 6.348 | 6.348 | 6.348 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 -9740.2578 -9740.2578 44.601242 154.76554 6.9979775 -598.48507 -598.48507 -1.2059005 -1792.6005 -1.6487867 2.5659428 1517.9938 Loop time of 2.50002e-06 on 1 procs for 0 steps with 2906 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2906.00 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11612.0 ave 11612 max 11612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193730.0 ave 193730 max 193730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387460.0 ave 387460 max 387460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387460 Ave neighs/atom = 133.33104 Neighbor list builds = 0 Dangerous builds = 0 2906 -9740.25778051077 eV 2.56594280981183 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13