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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -37.877132 0.0000000) to (46.385400 37.877132 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9035964 5.5088758 5.8968992 Created 1322 atoms create_atoms CPU = 0.001 seconds 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9035964 5.5088758 5.8968992 Created 1322 atoms create_atoms CPU = 0.001 seconds 1322 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 15 24 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2602 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10925.586 0 -10925.586 -1718.4409 334 0 -11049.667 0 -11049.667 -21678.963 Loop time of 25.162 on 1 procs for 334 steps with 2602 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 = -10925.5856454456 -11049.6562022898 -11049.6667157763 Force two-norm initial, final = 42.273264 0.30942358 Force max component initial, final = 7.4222666 0.052510789 Final line search alpha, max atom move = 1.0000000 0.052510789 Iterations, force evaluations = 334 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.046 | 25.046 | 25.046 | 0.0 | 99.54 Neigh | 0.066022 | 0.066022 | 0.066022 | 0.0 | 0.26 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02725 | | | 0.11 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833.00 ave 6833 max 6833 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: 226062.0 ave 226062 max 226062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226062 Ave neighs/atom = 86.880092 Neighbor list builds = 10 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 : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 334 0 -11049.667 0 -11049.667 -21678.963 31081.599 345 0 -11052.362 0 -11052.362 -4173.806 30758.542 Loop time of 0.652179 on 1 procs for 11 steps with 2602 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 = -11049.6667157763 -11052.3594325871 -11052.3617248714 Force two-norm initial, final = 573.26149 2.3835108 Force max component initial, final = 517.76155 1.7056995 Final line search alpha, max atom move = 0.00011906179 0.00020308362 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64917 | 0.64917 | 0.64917 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004866 | 0.0004866 | 0.0004866 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002524 | | | 0.39 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819.00 ave 6819 max 6819 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: 224628.0 ave 224628 max 224628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224628 Ave neighs/atom = 86.328978 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.699 | 5.699 | 5.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11052.362 0 -11052.362 -4173.806 Loop time of 1.89996e-06 on 1 procs for 0 steps with 2602 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836.00 ave 6836 max 6836 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: 235476.0 ave 235476 max 235476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235476 Ave neighs/atom = 90.498078 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) = 5.699 | 5.699 | 5.699 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 -11052.362 -11052.362 45.912754 75.754264 8.8435232 -4173.806 -4173.806 78.606192 -12688.854 88.829553 2.3450598 13848.115 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2602 atoms 190.5% 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: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836.00 ave 6836 max 6836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117738.0 ave 117738 max 117738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235476.0 ave 235476 max 235476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235476 Ave neighs/atom = 90.498078 Neighbor list builds = 0 Dangerous builds = 0 2602 -11052.3617248714 eV 2.34505984242099 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26